4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one

C18H32O — CID 59960771

IUPAC4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one
SMILESCCCC/C=C\C[C@@H]1[C@@H](CCC(C)=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C18H32O/c1-5-6-7-8-9-10-17-14(2)13-15(3)18(17)12-11-16(4)19/h8-9,14-15,17-18H,5-7,10-13H2,1-4H3/b9-8-/t14-,15+,17-,18-/m0/s1
InChIKeyRFNJLAGIZNIMAU-PFFBODNVSA-N
MW264.45 g/mol
LogP5.40
Rot. Bonds8

About 4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one

4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one (PubChem CID 59960771) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one
PubChem CID59960771
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one
SMILESCCCC/C=C\C[C@@H]1[C@@H](CCC(C)=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C18H32O/c1-5-6-7-8-9-10-17-14(2)13-15(3)18(17)12-11-16(4)19/h8-9,14-15,17-18H,5-7,10-13H2,1-4H3/b9-8-/t14-,15+,17-,18-/m0/s1
InChIKeyRFNJLAGIZNIMAU-PFFBODNVSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[(E)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one
CID 20670093
dec-5-en-2-one
CID 71363330
dodec-7-en-2-one
CID 123882998
pentadec-10-en-2-one
CID 71443705
(Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid
CID 157440626
(3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol
CID 59963488
(Z)-pentacos-16-en-2-one
CID 90307095
(E)-icos-10-en-2-one
CID 137410632
heptatriaconta-6,28-dien-2-one
CID 549930
henicos-9-en-2-one
CID 91100997
(Z)-heptadec-7-en-2-one
CID 90307080
(E)-dotriacont-23-en-2-one
CID 5365248

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one?
The IUPAC name of 4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one (CID 59960771) is 4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one.
What is the SMILES notation for 4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one?
The canonical SMILES for 4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one is CCCC/C=C\C[C@@H]1[C@@H](CCC(C)=O)[C@H](C)C[C@@H]1C.
What is the InChIKey of 4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one?
The InChIKey is RFNJLAGIZNIMAU-PFFBODNVSA-N. The full InChI is InChI=1S/C18H32O/c1-5-6-7-8-9-10-17-14(2)13-15(3)18(17)12-11-16(4)19/h8-9,14-15,17-18H,5-7,10-13H2,1-4H3/b9-8-/t14-,15+,17-,18-/m0/s1.
What are the key properties of 4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one?
4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one has a molecular weight of 264.45 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one is sourced from PubChem (CID 59960771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).