[(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate

C15H24O4 — CID 69251940

IUPAC[(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate
SMILESCCCCC[C@@H](/C=C/[C@H]1CC(=O)C[C@H]1O)OC(C)=O
InChIInChI=1S/C15H24O4/c1-3-4-5-6-14(19-11(2)16)8-7-12-9-13(17)10-15(12)18/h7-8,12,14-15,18H,3-6,9-10H2,1-2H3/b8-7+/t12-,14-,15+/m0/s1
InChIKeyNOYUREUJKNEVII-YFNBQCGLSA-N
MW268.35 g/mol
LogP2.39
Rot. Bonds7

About [(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate

[(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate (PubChem CID 69251940) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is [(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate
PubChem CID69251940
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name[(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate
SMILESCCCCC[C@@H](/C=C/[C@H]1CC(=O)C[C@H]1O)OC(C)=O
InChIInChI=1S/C15H24O4/c1-3-4-5-6-14(19-11(2)16)8-7-12-9-13(17)10-15(12)18/h7-8,12,14-15,18H,3-6,9-10H2,1-2H3/b8-7+/t12-,14-,15+/m0/s1
InChIKeyNOYUREUJKNEVII-YFNBQCGLSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate
CID 69478159
[(E)-dec-2-en-4-yl] acetate
CID 13351016
[(E)-2-oxoundec-3-en-5-yl] acetate
CID 15656036
methyl (Z)-7-[(1S,2S)-2-(3-acetyloxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 70603769
[(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate
CID 102277026
dodeca-1,3-dien-5-yl acetate
CID 90996679
undec-1-en-3-yl acetate
CID 3023472
1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate
CID 54276372
5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoic acid
CID 14851431
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 6145931
[(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate
CID 177486467
5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid
CID 14851395

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate?
The IUPAC name of [(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate (CID 69251940) is [(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate.
What is the SMILES notation for [(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate?
The canonical SMILES for [(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate is CCCCC[C@@H](/C=C/[C@H]1CC(=O)C[C@H]1O)OC(C)=O.
What is the InChIKey of [(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate?
The InChIKey is NOYUREUJKNEVII-YFNBQCGLSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-4-5-6-14(19-11(2)16)8-7-12-9-13(17)10-15(12)18/h7-8,12,14-15,18H,3-6,9-10H2,1-2H3/b8-7+/t12-,14-,15+/m0/s1.
What are the key properties of [(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate?
[(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate has a molecular weight of 268.35 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate is sourced from PubChem (CID 69251940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).