(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one

C21H38O2 — CID 101350451

IUPAC(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
SMILESCCCCCCCCCCCCCCCC[C@@]1(O)C=CC(=O)C1
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21(23)18-16-20(22)19-21/h16,18,23H,2-15,17,19H2,1H3/t21-/m1/s1
InChIKeyRLHOVDJSEMOBDF-OAQYLSRUSA-N
MW322.53 g/mol
LogP6.12
Rot. Bonds15

About (4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one

(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one (PubChem CID 101350451) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
PubChem CID101350451
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
SMILESCCCCCCCCCCCCCCCC[C@@]1(O)C=CC(=O)C1
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21(23)18-16-20(22)19-21/h16,18,23H,2-15,17,19H2,1H3/t21-/m1/s1
InChIKeyRLHOVDJSEMOBDF-OAQYLSRUSA-N
XLogP6.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
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'}

Analyze (4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-dioctylcyclohex-2-ene-1,4-dione
CID 70495824
(4R)-4-hexadecyl-4-trimethylsilyloxycyclopent-2-en-1-one
CID 11090536
2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 154002155
3-hydroxy-3-tetradecylpyrrolidine-2,5-dione
CID 139791197
1-heptylcyclohex-2-en-1-ol
CID 86052671
1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150777608
4,4-dibutylcyclohex-2-en-1-one
CID 14836303
1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141144955
2-heptyl-3,4-dihydro-1H-naphthalen-2-ol
CID 65147056
2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one
CID 101182051
1-heptadecylcyclopropan-1-ol
CID 2802251
heptane;pyrrole-2,5-dione
CID 159979894

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one?
The IUPAC name of (4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one (CID 101350451) is (4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for (4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one?
The canonical SMILES for (4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one is CCCCCCCCCCCCCCCC[C@@]1(O)C=CC(=O)C1.
What is the InChIKey of (4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one?
The InChIKey is RLHOVDJSEMOBDF-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21(23)18-16-20(22)19-21/h16,18,23H,2-15,17,19H2,1H3/t21-/m1/s1.
What are the key properties of (4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one?
(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one has a molecular weight of 322.53 g/mol, XLogP of 6.12, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 101350451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).