(5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one

C24H24O — CID 7233061

IUPAC(5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)C1=CC(=Cc2ccccc2)[C@H](C)C(=Cc2ccccc2)C1=O
InChIInChI=1S/C24H24O/c1-17(2)22-16-21(14-19-10-6-4-7-11-19)18(3)23(24(22)25)15-20-12-8-5-9-13-20/h4-18H,1-3H3/t18-/m0/s1
InChIKeyGBDBYNWRLLDETJ-SFHVURJKSA-N
MW328.45 g/mol
LogP5.95
Rot. Bonds3

About (5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one

(5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one (PubChem CID 7233061) has the molecular formula C24H24O and a molecular weight of 328.45 g/mol. Its IUPAC name is (5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one
PubChem CID7233061
Molecular FormulaC24H24O
Molecular Weight328.45 g/mol
Exact Mass328.18
IUPAC Name(5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)C1=CC(=Cc2ccccc2)[C@H](C)C(=Cc2ccccc2)C1=O
InChIInChI=1S/C24H24O/c1-17(2)22-16-21(14-19-10-6-4-7-11-19)18(3)23(24(22)25)15-20-12-8-5-9-13-20/h4-18H,1-3H3/t18-/m0/s1
InChIKeyGBDBYNWRLLDETJ-SFHVURJKSA-N
XLogP5.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.95
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

4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
CID 71396191
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CID 6271135
cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one
CID 134860997
(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one
CID 92523827
(4S,5E)-5-benzylidene-4-propan-2-ylcyclopent-2-en-1-one
CID 177388869
(3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one
CID 89433414
3-methyl-4-phenoxy-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione
CID 132551776
(3R,4Z)-4-benzylidene-3-methylisochromen-1-one
CID 102435181
(4Z)-4-benzylidene-3-methylisochromen-1-one
CID 101269564
(3Z)-3-benzylidene-5-methylfuran-2-one
CID 121009416
(2Z)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 6393932
(6R)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 67524387

Frequently Asked Questions

What is the IUPAC name of (5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of (5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one (CID 7233061) is (5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one is CC(C)C1=CC(=Cc2ccccc2)[C@H](C)C(=Cc2ccccc2)C1=O.
What is the InChIKey of (5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is GBDBYNWRLLDETJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24O/c1-17(2)22-16-21(14-19-10-6-4-7-11-19)18(3)23(24(22)25)15-20-12-8-5-9-13-20/h4-18H,1-3H3/t18-/m0/s1.
What are the key properties of (5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one?
(5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 328.45 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,6-dibenzylidene-5-methyl-2-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 7233061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).