(4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one

C14H20O — CID 89313735

IUPAC(4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one
SMILESCCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C
InChIInChI=1S/C14H20O/c1-3-4-5-6-7-8-9-13-12(2)10-11-14(13)15/h7-12H,3-6H2,1-2H3/b8-7+,13-9+/t12-/m0/s1
InChIKeyJEJGUORDFWWGAT-IVIRYAKXSA-N
MW204.31 g/mol
LogP3.82
Rot. Bonds5

About (4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one

(4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one (PubChem CID 89313735) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one
PubChem CID89313735
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one
SMILESCCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C
InChIInChI=1S/C14H20O/c1-3-4-5-6-7-8-9-13-12(2)10-11-14(13)15/h7-12H,3-6H2,1-2H3/b8-7+,13-9+/t12-/m0/s1
InChIKeyJEJGUORDFWWGAT-IVIRYAKXSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5E)-4-[(Z)-hept-2-enyl]-5-[(E)-hept-2-enylidene]cyclopent-2-en-1-one
CID 58060828
(5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one
CID 58657859
methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)
CID 160562187
butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 142538805
(4R)-4-methylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 158381153
(4E)-4-[(E)-oct-2-enylidene]-1,1-diphenyl-3,3a-dihydro-2H-cyclopenta[b]silol-5-one
CID 11475030
(7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 10087268
(22E)-heptatetraconta-22,24-diene
CID 56629131
2-dodec-1-enylcyclohexa-2,5-diene-1,4-dione
CID 90841664
(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid
CID 5283052
2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione
CID 132556062
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938

Frequently Asked Questions

What is the IUPAC name of (4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one?
The IUPAC name of (4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one (CID 89313735) is (4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one?
The canonical SMILES for (4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one is CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C.
What is the InChIKey of (4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one?
The InChIKey is JEJGUORDFWWGAT-IVIRYAKXSA-N. The full InChI is InChI=1S/C14H20O/c1-3-4-5-6-7-8-9-13-12(2)10-11-14(13)15/h7-12H,3-6H2,1-2H3/b8-7+,13-9+/t12-/m0/s1.
What are the key properties of (4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one?
(4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one has a molecular weight of 204.31 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one is sourced from PubChem (CID 89313735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).