Basic information
- CAS
40710-25-6- Standard SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O- InChIKey
BXFJBGSSNSNOHL-UHFFFAOYSA-N- Molecular formula
- C41H80O3
- Average molar mass
- 621.1 g/mol
- Monoisotopic mass
- 620.61074641
Names & identifiers
- Preferred name
- 18-Oxohentetracontanoic acid
- IUPAC
- 18-oxohentetracontanoic acid
- English name
- 18-Oxohentetracontanoic acid
- Molecular formula
- C41H80O3
- Molecular weight
- 621.07
Names & synonyms
18-Oxohentetracontanoic acidHentetracontanoic acid, 18-oxo-40710-25-6DTXSID60337960RefChem:236736DTXCID70289047BXFJBGSSNSNOHL-UHFFFAOYSA-N
Database identifiers
- CAS
40710-25-6- PubChem CID
- 545693
- DTXSID
DTXSID60337960- Nikkaji
- J119.351A
Properties
Computed structural properties
- XLogP
- 17.5
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 39
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 572
Physicochemical properties
- Melting point
- 112.2 · 112.2-112.6 °C(Solv: acetic acid (64-19-7))
- Boiling point
- 691.3 · 691.3±28.0 °C(Predicted)
- Density
- 0.89 · 0.890±0.06 g/cm3(Predicted)
- pka
- 4.78 · 4.78±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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