4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one

C19H22O — CID 71396191

IUPAC4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
SMILESCC(C)C1=CC(=Cc2ccccc2)C=C(C(C)C)C1=O
InChIInChI=1S/C19H22O/c1-13(2)17-11-16(10-15-8-6-5-7-9-15)12-18(14(3)4)19(17)20/h5-14H,1-4H3
InChIKeyKWVFKUXYRNZFCX-UHFFFAOYSA-N
MW266.38 g/mol
LogP4.82
Rot. Bonds3

About 4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one

4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one (PubChem CID 71396191) has the molecular formula C19H22O and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
PubChem CID71396191
Molecular FormulaC19H22O
Molecular Weight266.38 g/mol
Exact Mass266.17
IUPAC Name4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
SMILESCC(C)C1=CC(=Cc2ccccc2)C=C(C(C)C)C1=O
InChIInChI=1S/C19H22O/c1-13(2)17-11-16(10-15-8-6-5-7-9-15)12-18(14(3)4)19(17)20/h5-14H,1-4H3
InChIKeyKWVFKUXYRNZFCX-UHFFFAOYSA-N
XLogP4.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}

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Related Compounds

Benzylideneacetone
CID 637759
(1E,4E)-1,5-Diphenyl-1,4-pentadien-3-one
CID 640180
Phenyl-1,4-benzoquinone
CID 9688
Cyclohexyl phenyl ketone
CID 12837
Valerophenone
CID 66093
4-Methyl-1-phenyl-2-pentanone
CID 219672
Isobutyrophenone
CID 69144
4-Phenyl-3-Buten-2-one
CID 15909
3-Methyl-4-phenyl-3-buten-2-one
CID 5370646
Benzoylstearoylmethane
CID 94050
(+)-Turmerone
CID 160512
2,6-Dibenzylidenecyclohexanone
CID 1550330

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one (CID 71396191) is 4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one is CC(C)C1=CC(=Cc2ccccc2)C=C(C(C)C)C1=O.
What is the InChIKey of 4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one?
The InChIKey is KWVFKUXYRNZFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O/c1-13(2)17-11-16(10-15-8-6-5-7-9-15)12-18(14(3)4)19(17)20/h5-14H,1-4H3.
What are the key properties of 4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one?
4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one has a molecular weight of 266.38 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 71396191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).