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Molecule
Eicosanedioic Acid
CAS: 2424-92-2 · C20H38O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2424-92-2
- Molecular Formula
- C20H38O4
- Molecular Mass
- 342.52 g/mol
Identifiers
CAS Registry Number
2424-92-2
SMILES
O=C(O)CCCCCCCCCCCCCCCCCCC(=O)O
InChI Key
JJOJFIHJIRWASH-UHFFFAOYSA-N
InChI
InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)
Names and Synonyms
- Eicosanedioic Acid Synonym
- Eicosanedioic acid Synonym
- 1,18-Octadecanedicarboxylic acid Synonym
- 1,20-Eicosanedioic acid Synonym
- SL 20-90 Synonym
- SL 20-93 Synonym
- SL 20-99 Synonym
- Octadecamethylenedicarboxylic acid Synonym
- C 20 Synonym
- C 20 fatty acid Synonym
- Eicosan-1,20-dioic acid Synonym
- Icosanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.52 g/mol | CAS Common Chemistry |
| 342.52000000000004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=JJOJFIHJIRWASH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125.5 °C | CAS Common Chemistry |
| Name | Eicosanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 6.177400000000007 | RDKit |
| 6.1774 | RDKit | |
| 6.29 | chempirical lib | |
| Molar Refractivity | 98.37760000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 342.27700969599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 342.52 g/mol. Edit any field — others recompute live.
