3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one

C23H42O2 — CID 15948928

IUPAC3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCCCO)C(C)(C)CCC1=O
InChIInChI=1S/C23H42O2/c1-20-21(23(2,3)18-17-22(20)25)16-14-12-10-8-6-4-5-7-9-11-13-15-19-24/h24H,4-19H2,1-3H3
InChIKeyPKUGOPPLQAFMON-UHFFFAOYSA-N
MW350.59 g/mol
LogP6.76
Rot. Bonds14

About 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one

3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 15948928) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID15948928
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Name3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCCCO)C(C)(C)CCC1=O
InChIInChI=1S/C23H42O2/c1-20-21(23(2,3)18-17-22(20)25)16-14-12-10-8-6-4-5-7-9-11-13-15-19-24/h24H,4-19H2,1-3H3
InChIKeyPKUGOPPLQAFMON-UHFFFAOYSA-N
XLogP6.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 56.76
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)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 15948928) is 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(CCCCCCCCCCCCCCO)C(C)(C)CCC1=O.
What is the InChIKey of 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is PKUGOPPLQAFMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O2/c1-20-21(23(2,3)18-17-22(20)25)16-14-12-10-8-6-4-5-7-9-11-13-15-19-24/h24H,4-19H2,1-3H3.
What are the key properties of 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 350.59 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 15948928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).