(4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one

C17H30O2 — CID 134951927

IUPAC(4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one
SMILESCCCCCCCC[C@H]1C=CC(=O)[C@@H]1[C@@H](O)C(C)C
InChIInChI=1S/C17H30O2/c1-4-5-6-7-8-9-10-14-11-12-15(18)16(14)17(19)13(2)3/h11-14,16-17,19H,4-10H2,1-3H3/t14-,16+,17-/m0/s1
InChIKeyKAMIPZCNXHBNKO-UAGQMJEPSA-N
MW266.42 g/mol
LogP4.13
Rot. Bonds9

About (4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one

(4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one (PubChem CID 134951927) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one
PubChem CID134951927
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one
SMILESCCCCCCCC[C@H]1C=CC(=O)[C@@H]1[C@@H](O)C(C)C
InChIInChI=1S/C17H30O2/c1-4-5-6-7-8-9-10-14-11-12-15(18)16(14)17(19)13(2)3/h11-14,16-17,19H,4-10H2,1-3H3/t14-,16+,17-/m0/s1
InChIKeyKAMIPZCNXHBNKO-UAGQMJEPSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-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

methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate
CID 11152382
methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
CID 10383254
(6R)-2-hydroxy-6-octyl-2H-pyran-5-one
CID 165416639
(6S)-6-decyl-2-hydroxy-2H-pyran-5-one
CID 14641217
5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one
CID 70405925
(4-oxo-5-pentylcyclopent-2-en-1-yl) acetate
CID 14097491
(5Z,8S,9E)-8-hydroxy-10-[(1S,5S)-2-oxo-5-pentylcyclopent-3-en-1-yl]deca-5,9-dienoic acid
CID 131840062
6-tridecylcyclohexa-2,4-dien-1-one
CID 141201662
6-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoic acid
CID 131751254
(6R)-6-chloro-2-ethyl-5-undecylcyclohexa-1,3-diene
CID 130459982
octane;propan-2-ol
CID 160746796
8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
CID 157010136

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one (CID 134951927) is (4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one is CCCCCCCC[C@H]1C=CC(=O)[C@@H]1[C@@H](O)C(C)C.
What is the InChIKey of (4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one?
The InChIKey is KAMIPZCNXHBNKO-UAGQMJEPSA-N. The full InChI is InChI=1S/C17H30O2/c1-4-5-6-7-8-9-10-14-11-12-15(18)16(14)17(19)13(2)3/h11-14,16-17,19H,4-10H2,1-3H3/t14-,16+,17-/m0/s1.
What are the key properties of (4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one?
(4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one has a molecular weight of 266.42 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one is sourced from PubChem (CID 134951927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).