(4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one

C20H26O — CID 177385826

IUPAC(4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one
SMILESCCCCCCCC[C@@H]1C=CC(=O)/C1=C/c1ccccc1
InChIInChI=1S/C20H26O/c1-2-3-4-5-6-10-13-18-14-15-20(21)19(18)16-17-11-8-7-9-12-17/h7-9,11-12,14-16,18H,2-6,10,13H2,1H3/b19-16+/t18-/m1/s1
InChIKeyUJHWLYWTAFGYMY-CQGUWYRNSA-N
MW282.43 g/mol
LogP5.58
Rot. Bonds8

About (4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one

(4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one (PubChem CID 177385826) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is (4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one
PubChem CID177385826
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name(4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one
SMILESCCCCCCCC[C@@H]1C=CC(=O)/C1=C/c1ccccc1
InChIInChI=1S/C20H26O/c1-2-3-4-5-6-10-13-18-14-15-20(21)19(18)16-17-11-8-7-9-12-17/h7-9,11-12,14-16,18H,2-6,10,13H2,1H3/b19-16+/t18-/m1/s1
InChIKeyUJHWLYWTAFGYMY-CQGUWYRNSA-N
XLogP5.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.58
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

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CID 70406047
CID 162143943
CID 162143943
2-octyl-2H-acridin-1-one
CID 141215682
7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid
CID 88641425
6-tridecylcyclohexa-2,4-dien-1-one
CID 141201662
(7E)-7-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 10688281
2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol
CID 174381616
(2E)-2-benzylidene-3-hexylcyclohex-3-en-1-ol
CID 11369258
(1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione
CID 6271135
cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one
CID 134860997
3-tridecyl-3H-furan-2-one
CID 19433188
benzaldehyde;N-hexylhexan-1-amine
CID 87442359

Frequently Asked Questions

What is the IUPAC name of (4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one?
The IUPAC name of (4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one (CID 177385826) is (4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one is CCCCCCCC[C@@H]1C=CC(=O)/C1=C/c1ccccc1.
What is the InChIKey of (4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one?
The InChIKey is UJHWLYWTAFGYMY-CQGUWYRNSA-N. The full InChI is InChI=1S/C20H26O/c1-2-3-4-5-6-10-13-18-14-15-20(21)19(18)16-17-11-8-7-9-12-17/h7-9,11-12,14-16,18H,2-6,10,13H2,1H3/b19-16+/t18-/m1/s1.
What are the key properties of (4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one?
(4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one has a molecular weight of 282.43 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one is sourced from PubChem (CID 177385826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).