4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one

C25H36O2 — CID 91200848

IUPAC4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one
SMILESCC(=O)CCCC=CCC1C(=O)CC(C)C1CCCCCc1ccccc1
InChIInChI=1S/C25H36O2/c1-20-19-25(27)24(18-11-4-3-7-13-21(2)26)23(20)17-12-6-10-16-22-14-8-5-9-15-22/h4-5,8-9,11,14-15,20,23-24H,3,6-7,10,12-13,16-19H2,1-2H3
InChIKeyPALNSINQGWIMIF-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.34
Rot. Bonds12

About 4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one

4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one (PubChem CID 91200848) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one.

Molecular Properties

Compound Name4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one
PubChem CID91200848
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one
SMILESCC(=O)CCCC=CCC1C(=O)CC(C)C1CCCCCc1ccccc1
InChIInChI=1S/C25H36O2/c1-20-19-25(27)24(18-11-4-3-7-13-21(2)26)23(20)17-12-6-10-16-22-14-8-5-9-15-22/h4-5,8-9,11,14-15,20,23-24H,3,6-7,10,12-13,16-19H2,1-2H3
InChIKeyPALNSINQGWIMIF-UHFFFAOYSA-N
XLogP6.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.34
H-Bond Donors ≤ 50
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

(Z)-8-[(1R,2S)-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]oct-6-en-2-one
CID 129189388
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoic acid
CID 142078244
(E)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10177191
methyl (Z)-7-[(1R,2R,3R,5S)-3-amino-5-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 90434779
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
5-phenylpentan-2-one
CID 16701
prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 58180298
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
CID 67527532
7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoic acid
CID 67527571
2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate
CID 158901397
trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one
CID 91175324
(Z)-6-[2-(5-phenylpentyl)cyclopentyl]hex-5-enoic acid
CID 144709528

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one?
The IUPAC name of 4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one (CID 91200848) is 4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one.
What is the SMILES notation for 4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one?
The canonical SMILES for 4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one is CC(=O)CCCC=CCC1C(=O)CC(C)C1CCCCCc1ccccc1.
What is the InChIKey of 4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one?
The InChIKey is PALNSINQGWIMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-20-19-25(27)24(18-11-4-3-7-13-21(2)26)23(20)17-12-6-10-16-22-14-8-5-9-15-22/h4-5,8-9,11,14-15,20,23-24H,3,6-7,10,12-13,16-19H2,1-2H3.
What are the key properties of 4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one?
4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one has a molecular weight of 368.56 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one is sourced from PubChem (CID 91200848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).