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Molecule
Lycopene
CAS: 502-65-8 · C40H56
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 502-65-8
- Molecular Formula
- C40H56
- Molecular Mass
- 536.89 g/mol
Identifiers
CAS Registry Number
502-65-8
SMILES
CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)CCC=C(C)C
InChI Key
OAIJSZIZWZSQBC-GYZMGTAESA-N
InChI
InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
Names and Synonyms
- Lycopene Synonym
- (all-E)-2,6,10,14,19,23,27,31-Octamethyl-2,6,8,10,12,14,16,18,20,22,24,26,30-dotriacontatridecaene Synonym
- 2,6,8,10,12,14,16,18,20,22,24,26,30-Dotriacontatridecaene, 2,6,10,14,19,23,27,31-octamethyl-, (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)- Synonym
- (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-Octamethyl-2,6,8,10,12,14,16,18,20,22,24,26,30-dotriacontatridecaene Synonym
- Lyco Vit Synonym
- NSC 407322 Synonym
- Lycored Synonym
- Redivivo Synonym
- E 160d Synonym
- Mexoryl SAQ Synonym
- Tomat-O-Red Synonym
- Lycopene Base Synonym
- ψ,ψ-Carotene Synonym
- Lycopene, all-trans- Synonym
- C.I. 75125 Synonym
- Lycopene 7 Synonym
- trans-Lycopene Synonym
- Lycopene Synonym
- all-trans-Lycopene Synonym
- Lyconat Synonym
- (all-E)-Lycopene Synonym
- Solanorubin Synonym
- Lycopene 18 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 536.89 g/mol | CAS Common Chemistry |
| 536.8880000000003 g/mol | RDKit | |
| 536.888 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lycopene | CAS Common Chemistry |
| Canonical SMILES | C(=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C)C=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ | CAS Common Chemistry |
| InChI Key | InChIKey=OAIJSZIZWZSQBC-GYZMGTAESA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | Lycopene | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 12.937999999999976 | RDKit |
| 12.938 | RDKit | |
| Molar Refractivity | 185.5719999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 536.438201792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 536.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C40H56.
