(5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one

C22H34O — CID 58657859

IUPAC(5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one
SMILESCCCCC/C=C/C=C1/C(=O)C=CC1C/C=C/CCCC(C)C
InChIInChI=1S/C22H34O/c1-4-5-6-7-8-13-16-21-20(17-18-22(21)23)15-12-10-9-11-14-19(2)3/h8,10,12-13,16-20H,4-7,9,11,14-15H2,1-3H3/b12-10+,13-8+,21-16+
InChIKeyJHSRECIEPHVYMG-LHSLTGOHSA-N
MW314.51 g/mol
LogP6.58
Rot. Bonds11

About (5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one

(5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one (PubChem CID 58657859) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is (5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one
PubChem CID58657859
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name(5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one
SMILESCCCCC/C=C/C=C1/C(=O)C=CC1C/C=C/CCCC(C)C
InChIInChI=1S/C22H34O/c1-4-5-6-7-8-13-16-21-20(17-18-22(21)23)15-12-10-9-11-14-19(2)3/h8,10,12-13,16-20H,4-7,9,11,14-15H2,1-3H3/b12-10+,13-8+,21-16+
InChIKeyJHSRECIEPHVYMG-LHSLTGOHSA-N
XLogP6.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 56.58
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'}, {'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
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
(4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one
CID 89313735
(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
(E)-7-[(5Z)-5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 5353560
7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 134689039
(4S,5E)-5-[(2E,5Z)-10-hydroxydeca-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one;(Z)-7-[(1S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 157196073
(E)-2-methylheptadec-8-ene
CID 20541049
(E)-2-methylheptadec-7-ene
CID 173124832
(Z)-22-methyltricos-9-ene
CID 152752766
2-methylhenicos-9-ene
CID 54211724

Frequently Asked Questions

What is the IUPAC name of (5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one?
The IUPAC name of (5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one (CID 58657859) is (5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one.
What is the SMILES notation for (5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one?
The canonical SMILES for (5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one is CCCCC/C=C/C=C1/C(=O)C=CC1C/C=C/CCCC(C)C.
What is the InChIKey of (5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one?
The InChIKey is JHSRECIEPHVYMG-LHSLTGOHSA-N. The full InChI is InChI=1S/C22H34O/c1-4-5-6-7-8-13-16-21-20(17-18-22(21)23)15-12-10-9-11-14-19(2)3/h8,10,12-13,16-20H,4-7,9,11,14-15H2,1-3H3/b12-10+,13-8+,21-16+.
What are the key properties of (5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one?
(5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one has a molecular weight of 314.51 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one is sourced from PubChem (CID 58657859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).