(4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one

C15H16O — CID 177388869

IUPAC(4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one
SMILESCC(C)[C@H]1C=CC(=O)/C1=C/c1ccccc1
InChIInChI=1S/C15H16O/c1-11(2)13-8-9-15(16)14(13)10-12-6-4-3-5-7-12/h3-11,13H,1-2H3/b14-10+/t13-/m1/s1
InChIKeyBDNLJAFVTDXRGI-PCRWRXJSSA-N
MW212.29 g/mol
LogP3.48
Rot. Bonds2

About (4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one

(4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one (PubChem CID 177388869) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is (4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one
PubChem CID177388869
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name(4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one
SMILESCC(C)[C@H]1C=CC(=O)/C1=C/c1ccccc1
InChIInChI=1S/C15H16O/c1-11(2)13-8-9-15(16)14(13)10-12-6-4-3-5-7-12/h3-11,13H,1-2H3/b14-10+/t13-/m1/s1
InChIKeyBDNLJAFVTDXRGI-PCRWRXJSSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one
CID 177385826
(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
(5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one
CID 7233061
(5Z)-5-[(4-fluorophenyl)methylidene]-4-[methyl(diphenyl)silyl]oxycyclopent-2-en-1-one
CID 59103614
(4Z)-4-benzylidene-3-methylisochromen-1-one
CID 101269564
(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one
CID 92523827
(3R,4Z)-4-benzylidene-3-methylisochromen-1-one
CID 102435181
(6R)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 67524387
(2Z)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 6393932
4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
CID 71396191
(3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one
CID 89433414

Frequently Asked Questions

What is the IUPAC name of (4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one?
The IUPAC name of (4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one (CID 177388869) is (4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one is CC(C)[C@H]1C=CC(=O)/C1=C/c1ccccc1.
What is the InChIKey of (4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one?
The InChIKey is BDNLJAFVTDXRGI-PCRWRXJSSA-N. The full InChI is InChI=1S/C15H16O/c1-11(2)13-8-9-15(16)14(13)10-12-6-4-3-5-7-12/h3-11,13H,1-2H3/b14-10+/t13-/m1/s1.
What are the key properties of (4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one?
(4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 177388869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).