(3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one

C13H22O2 — CID 167022236

IUPAC(3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCCC(O)/C=C/[C@H]1CCC(=O)C1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-12(14)8-6-11-7-9-13(15)10-11/h6,8,11-12,14H,2-5,7,9-10H2,1H3/b8-6+/t11-,12?/m0/s1
InChIKeyCIIOUGJFCJYXTH-LWUKSTDNSA-N
MW210.32 g/mol
LogP2.85
Rot. Bonds6

About (3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one

(3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one (PubChem CID 167022236) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
PubChem CID167022236
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCCC(O)/C=C/[C@H]1CCC(=O)C1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-12(14)8-6-11-7-9-13(15)10-11/h6,8,11-12,14H,2-5,7,9-10H2,1H3/b8-6+/t11-,12?/m0/s1
InChIKeyCIIOUGJFCJYXTH-LWUKSTDNSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane
CID 143714113
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
CID 54068951
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetaldehyde
CID 88841967
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one
CID 71372806
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid
CID 142840938
(2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one
CID 173161421

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one (CID 167022236) is (3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one is CCCCCC(O)/C=C/[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The InChIKey is CIIOUGJFCJYXTH-LWUKSTDNSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-5-12(14)8-6-11-7-9-13(15)10-11/h6,8,11-12,14H,2-5,7,9-10H2,1H3/b8-6+/t11-,12?/m0/s1.
What are the key properties of (3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
(3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 167022236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).