Basic information
- CAS
40710-26-7- Standard SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O- InChIKey
LTCZOIIRIFOICQ-UHFFFAOYSA-N- Molecular formula
- C50H98O3
- Average molar mass
- 747.3 g/mol
- Monoisotopic mass
- 746.75159698
Names & identifiers
- Preferred name
- 18-Oxopentacontanoic acid
- IUPAC
- 18-oxopentacontanoic acid
- English name
- 18-Oxopentacontanoic acid
- Molecular formula
- C50H98O3
- Molecular weight
- 747.31
Names & synonyms
18-Oxopentacontanoic acidPentacontanoic acid, 18-oxo-DTXSID2033796140710-26-7RefChem:236737DTXCID30289048LTCZOIIRIFOICQ-UHFFFAOYSA-N
Database identifiers
- CAS
40710-26-7- PubChem CID
- 545694
- DTXSID
DTXSID20337961- Nikkaji
- J119.352J
Properties
Computed structural properties
- XLogP
- 22.4
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 48
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 703
Physicochemical properties
- Melting point
- 116.5 · 116.5-117.3 °C(Solv: xylene (1330-20-7))
- Boiling point
- 775.3 · 775.3±33.0 °C(Predicted)
- Density
- 0.883 · 0.883±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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