3-benzylbuta-1,3-dien-1-one

C11H10O — CID 142401977

IUPAC3-benzylbuta-1,3-dien-1-one
SMILESC=C(C=C=O)Cc1ccccc1
InChIInChI=1S/C11H10O/c1-10(7-8-12)9-11-5-3-2-4-6-11/h2-7H,1,9H2
InChIKeyPOGNQJYTSNHPGW-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.17
Rot. Bonds3

About 3-benzylbuta-1,3-dien-1-one

3-benzylbuta-1,3-dien-1-one (PubChem CID 142401977) has the molecular formula C11H10O and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-benzylbuta-1,3-dien-1-one.

Molecular Properties

Compound Name3-benzylbuta-1,3-dien-1-one
PubChem CID142401977
Molecular FormulaC11H10O
Molecular Weight158.20 g/mol
Exact Mass158.07
IUPAC Name3-benzylbuta-1,3-dien-1-one
SMILESC=C(C=C=O)Cc1ccccc1
InChIInChI=1S/C11H10O/c1-10(7-8-12)9-11-5-3-2-4-6-11/h2-7H,1,9H2
InChIKeyPOGNQJYTSNHPGW-UHFFFAOYSA-N
XLogP2.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-4-benzylpenta-2,4-dienal
CID 146162292
2-benzyl-1-deuterioprop-2-en-1-one
CID 166025092
3-benzylbuta-1,3-dien-1-one;ethane;4-methylsulfanylaniline;propane;1,2,3,4-tetrahydroisoquinoline
CID 142401976
[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]benzene
CID 143856849
1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene
CID 102460258
(2E)-4-benzyl-2-methylpenta-2,4-dienamide
CID 135192037
2,4-dibenzylpenta-1,4-dien-3-ol
CID 102034029
formaldehyde;2-phenylacetic acid
CID 70638018
1,3-diphenyl(213C)propan-2-one
CID 100945080
2-methylidene-3-oxo-4-phenylbutanenitrile
CID 130029726
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
2-phenylacetic acid;silver
CID 50912513

Frequently Asked Questions

What is the IUPAC name of 3-benzylbuta-1,3-dien-1-one?
The IUPAC name of 3-benzylbuta-1,3-dien-1-one (CID 142401977) is 3-benzylbuta-1,3-dien-1-one.
What is the SMILES notation for 3-benzylbuta-1,3-dien-1-one?
The canonical SMILES for 3-benzylbuta-1,3-dien-1-one is C=C(C=C=O)Cc1ccccc1.
What is the InChIKey of 3-benzylbuta-1,3-dien-1-one?
The InChIKey is POGNQJYTSNHPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O/c1-10(7-8-12)9-11-5-3-2-4-6-11/h2-7H,1,9H2.
What are the key properties of 3-benzylbuta-1,3-dien-1-one?
3-benzylbuta-1,3-dien-1-one has a molecular weight of 158.20 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylbuta-1,3-dien-1-one is sourced from PubChem (CID 142401977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).