1-(4-ethylphenyl)buta-2,3-dien-1-one

C12H12O — CID 102501593

IUPAC1-(4-ethylphenyl)buta-2,3-dien-1-one
SMILESC=C=CC(=O)c1ccc(CC)cc1
InChIInChI=1S/C12H12O/c1-3-5-12(13)11-8-6-10(4-2)7-9-11/h5-9H,1,4H2,2H3
InChIKeyJPWLGLZIQAIYNP-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.77
Rot. Bonds3

About 1-(4-ethylphenyl)buta-2,3-dien-1-one

1-(4-ethylphenyl)buta-2,3-dien-1-one (PubChem CID 102501593) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-(4-ethylphenyl)buta-2,3-dien-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)buta-2,3-dien-1-one
PubChem CID102501593
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name1-(4-ethylphenyl)buta-2,3-dien-1-one
SMILESC=C=CC(=O)c1ccc(CC)cc1
InChIInChI=1S/C12H12O/c1-3-5-12(13)11-8-6-10(4-2)7-9-11/h5-9H,1,4H2,2H3
InChIKeyJPWLGLZIQAIYNP-UHFFFAOYSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.77
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

1-(4-methylphenyl)buta-2,3-dien-1-one
CID 15525531
1-(4-ethylphenyl)-2-hydroxyiminoethanone
CID 140529170
(Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 92858259
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
4-ethylbenzoic acid;formaldehyde
CID 155718391
4-ethylbenzoyl iodide
CID 89147367
(4-prop-2-enoylphenyl) 4-ethylbenzoate
CID 123505415
1-(4-ethylphenyl)-3-methylidenepentan-1-one
CID 66044562
ethylbenzene;1-phenylprop-2-en-1-one
CID 174476898
(E)-3-(4-ethylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557392
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
potassium 4-ethylbenzoate
CID 23708087

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)buta-2,3-dien-1-one?
The IUPAC name of 1-(4-ethylphenyl)buta-2,3-dien-1-one (CID 102501593) is 1-(4-ethylphenyl)buta-2,3-dien-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)buta-2,3-dien-1-one?
The canonical SMILES for 1-(4-ethylphenyl)buta-2,3-dien-1-one is C=C=CC(=O)c1ccc(CC)cc1.
What is the InChIKey of 1-(4-ethylphenyl)buta-2,3-dien-1-one?
The InChIKey is JPWLGLZIQAIYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-3-5-12(13)11-8-6-10(4-2)7-9-11/h5-9H,1,4H2,2H3.
What are the key properties of 1-(4-ethylphenyl)buta-2,3-dien-1-one?
1-(4-ethylphenyl)buta-2,3-dien-1-one has a molecular weight of 172.23 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)buta-2,3-dien-1-one is sourced from PubChem (CID 102501593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).