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Molecule
10,12-Pentacosadiynoic Acid
CAS: 66990-32-7 · C25H42O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66990-32-7
- Molecular Formula
- C25H42O2
- Molecular Mass
- 374.61 g/mol
Identifiers
CAS Registry Number
66990-32-7
SMILES
CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
InChI Key
ZPUDRBWHCWYMQS-UHFFFAOYSA-N
InChI
InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-12,17-24H2,1H3,(H,26,27)
Names and Synonyms
- 10,12-Pentacosadiynoic Acid Synonym
- 10,12-Pentacosadiynoic acid Synonym
- DA 3261 Synonym
- Pentacosa-10,12-diynoic acid Synonym
- 10,12-Pentacosadiynioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.61 g/mol | CAS Common Chemistry |
| 374.6090000000002 g/mol | RDKit | |
| 374.609 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCC#CC#CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-12,17-24H2,1H3,(H,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=ZPUDRBWHCWYMQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 10,12-Pentacosadiynoic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 7.509600000000008 | RDKit |
| 7.5096 | RDKit | |
| 7.91 | chempirical lib | |
| Molar Refractivity | 116.5848000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 374.31848058399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 374.61 g/mol. Edit any field — others recompute live.
