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Molecule
Sepiwhite
CAS: 175357-18-3 · C20H29NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175357-18-3
- Molecular Formula
- C20H29NO3
- Molecular Mass
- 331.46 g/mol
Identifiers
CAS Registry Number
175357-18-3
SMILES
C=CCCCCCCCCC(O)=N[C@@H](Cc1ccccc1)C(=O)O
InChI Key
RTBWWWVNZWFNBV-SFHVURJKSA-N
InChI
InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16H2,(H,21,22)(H,23,24)/t18-/m0/s1
Names and Synonyms
- Sepiwhite Synonym
- L-Phenylalanine, N-(1-oxo-10-undecen-1-yl)- Synonym
- L-Phenylalanine, N-(1-oxo-10-undecenyl)- Synonym
- N-(1-Oxo-10-undecen-1-yl)-L-phenylalanine Synonym
- Sepiwhite MSH Synonym
- Sepiwhite Synonym
- N-Undecenoyl-L-phenylalanine Synonym
- Undecylenoylphenylalanine Synonym
- N-Undecyl-10-enoyl-L-phenylalanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.46 g/mol | CAS Common Chemistry |
| 331.4560000000001 g/mol | RDKit | |
| 331.456 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)CCCCCCCCC=C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16H2,(H,21,22)(H,23,24)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RTBWWWVNZWFNBV-SFHVURJKSA-N | CAS Common Chemistry |
| Melting Point | 109-112 °C | CAS Common Chemistry |
| Name | Sepiwhite | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 4.945600000000003 | RDKit |
| 4.9456 | RDKit | |
| 4.55 | chempirical lib | |
| Molar Refractivity | 98.76660000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 331.21474378799996 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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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 331.46 g/mol. Edit any field — others recompute live.
