Basic information
- Standard SMILES
CCCCCCCCC=CCCCCCCCCCCCC(=O)O- InChIKey
DPUOLQHDNGRHBS-UHFFFAOYSA-N- Molecular formula
- C22H42O2
- Average molar mass
- 338.6 g/mol
- Monoisotopic mass
- 338.31848058
Names & identifiers
- Preferred name
- 13-Docosenoic acid
- IUPAC
- docos-13-enoic acid
- English name
- erucic acid
- Molecular formula
- C22H42O2
- Molecular weight
- 338.57
Names & synonyms
docos-13-enoic acid13-Docosenoic acidRefChem:784341072-39-5(13E)-docos-13-enoic acidErucic acid 98%SCHEMBL5988AKOS028108914CH3(CH2)7CH=CH(CH2)11COOHNCI60_029063XE181289S5383
Database identifiers
- CAS
1072-39-5- PubChem CID
- 8216
- DTXSID
DTXSID601015913
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 19
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Melting point
- 31 °C · 31°C
- Boiling point
- 440.42 °C · 440.42°C (rough estimate)
- Density
- 0.9011 · 0.9011 (rough estimate)
- refractive index
- 1.474 · 1.4740 (estimate)
- pka
- 4.78 · 4.78±0.10(Predicted)
Chemistry & industry
Suppliers3 total
上海仲因实业有限公司2537653158 16621191650 · [email protected]
同创医药(苏州)有限公司0512-63263366 18912765016 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
Related reactions
3 records
Linked notes
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