heptacosan-14-one

C27H54O — CID 10955

IUPACheptacosan-14-one
SMILESCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C27H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyVCZMOZVQLARCOE-UHFFFAOYSA-N
MW394.73 g/mol
LogP9.96
Rot. Bonds24

About heptacosan-14-one

heptacosan-14-one (PubChem CID 10955) has the molecular formula C27H54O and a molecular weight of 394.73 g/mol. Its IUPAC name is heptacosan-14-one.

Molecular Properties

Compound Nameheptacosan-14-one
PubChem CID10955
Molecular FormulaC27H54O
Molecular Weight394.73 g/mol
Exact Mass394.42
IUPAC Nameheptacosan-14-one
SMILESCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C27H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyVCZMOZVQLARCOE-UHFFFAOYSA-N
XLogP9.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptacosan-14-one?
The IUPAC name of heptacosan-14-one (CID 10955) is heptacosan-14-one.
What is the SMILES notation for heptacosan-14-one?
The canonical SMILES for heptacosan-14-one is CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC.
What is the InChIKey of heptacosan-14-one?
The InChIKey is VCZMOZVQLARCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3.
What are the key properties of heptacosan-14-one?
heptacosan-14-one has a molecular weight of 394.73 g/mol, XLogP of 9.96, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptacosan-14-one is sourced from PubChem (CID 10955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).