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Molecule
Docosanedioic Acid
CAS: 505-56-6 · C22H42O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 505-56-6
- Molecular Formula
- C22H42O4
- Molecular Mass
- 370.57 g/mol
Identifiers
CAS Registry Number
505-56-6
SMILES
O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
InChI Key
DGXRZJSPDXZJFG-UHFFFAOYSA-N
InChI
InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)
Names and Synonyms
- Docosanedioic Acid Synonym
- Docosanedioic acid Synonym
- 1,20-Eicosanedicarboxylic acid Synonym
- Phellogenic acid Synonym
- Felogenic acid Synonym
- 1,22-Docosanedioic acid Synonym
- NSC 56159 Synonym
- Docosan-1,22-dioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.57 g/mol | CAS Common Chemistry |
| 370.5740000000001 g/mol | RDKit | |
| 370.574 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Docosanedioic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=DGXRZJSPDXZJFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-122 °C | CAS Common Chemistry |
| Name | Docosanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 6.957600000000007 | RDKit |
| 6.9576 | RDKit | |
| 7.07 | chempirical lib | |
| Molar Refractivity | 107.61160000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 370.30830982399993 g/mol | RDKit |
| Boiling Point | 176-177 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 370.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H42O4.
