3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one

C21H38O2 — CID 10381486

IUPAC3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCCCO)CCCC1=O
InChIInChI=1S/C21H38O2/c1-19-20(16-14-17-21(19)23)15-12-10-8-6-4-2-3-5-7-9-11-13-18-22/h22H,2-18H2,1H3
InChIKeyHSOSVMPNTJVFTO-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.12
Rot. Bonds14

About 3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one

3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one (PubChem CID 10381486) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one
PubChem CID10381486
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCCCO)CCCC1=O
InChIInChI=1S/C21H38O2/c1-19-20(16-14-17-21(19)23)15-12-10-8-6-4-2-3-5-7-9-11-13-18-22/h22H,2-18H2,1H3
InChIKeyHSOSVMPNTJVFTO-UHFFFAOYSA-N
XLogP6.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one (CID 10381486) is 3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one is CC1=C(CCCCCCCCCCCCCCO)CCCC1=O.
What is the InChIKey of 3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one?
The InChIKey is HSOSVMPNTJVFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-19-20(16-14-17-21(19)23)15-12-10-8-6-4-2-3-5-7-9-11-13-18-22/h22H,2-18H2,1H3.
What are the key properties of 3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one?
3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one has a molecular weight of 322.53 g/mol, XLogP of 6.12, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(14-hydroxytetradecyl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10381486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).