(E)-1-(4-methylphenyl)pent-3-en-2-one

C12H14O — CID 21252003

IUPAC(E)-1-(4-methylphenyl)pent-3-en-2-one
SMILESC/C=C/C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C12H14O/c1-3-4-12(13)9-11-7-5-10(2)6-8-11/h3-8H,9H2,1-2H3/b4-3+
InChIKeyUUFHWRTVYCYLQS-ONEGZZNKSA-N
MW174.24 g/mol
LogP2.68
Rot. Bonds3

About (E)-1-(4-methylphenyl)pent-3-en-2-one

(E)-1-(4-methylphenyl)pent-3-en-2-one (PubChem CID 21252003) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)pent-3-en-2-one
PubChem CID21252003
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(E)-1-(4-methylphenyl)pent-3-en-2-one
SMILESC/C=C/C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C12H14O/c1-3-4-12(13)9-11-7-5-10(2)6-8-11/h3-8H,9H2,1-2H3/b4-3+
InChIKeyUUFHWRTVYCYLQS-ONEGZZNKSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1-(4-methylphenyl)pent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-1-(4-methylphenyl)hex-3-en-2-one
CID 103458882
1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
1-(4-methylphenyl)propan-2-one;toluene
CID 23164694
N-[2-(4-methylphenyl)ethyl]but-2-enamide
CID 91331870
(E)-1-pyridin-3-ylpent-3-en-2-one
CID 103453253
1-methyl-4-(2-propan-2-ylbut-2-enyl)benzene
CID 123349804
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-2-one
CID 55061865
N,N-dimethyl-2-(4-methylphenyl)acetamide
CID 4048798
(E)-1-(4-ethylphenyl)hex-3-en-2-one
CID 103454382
ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate
CID 15003559
1-cyclobutyl-2-(4-methylphenyl)ethanone
CID 61080102

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)pent-3-en-2-one?
The IUPAC name of (E)-1-(4-methylphenyl)pent-3-en-2-one (CID 21252003) is (E)-1-(4-methylphenyl)pent-3-en-2-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)pent-3-en-2-one?
The canonical SMILES for (E)-1-(4-methylphenyl)pent-3-en-2-one is C/C=C/C(=O)Cc1ccc(C)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)pent-3-en-2-one?
The InChIKey is UUFHWRTVYCYLQS-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14O/c1-3-4-12(13)9-11-7-5-10(2)6-8-11/h3-8H,9H2,1-2H3/b4-3+.
What are the key properties of (E)-1-(4-methylphenyl)pent-3-en-2-one?
(E)-1-(4-methylphenyl)pent-3-en-2-one has a molecular weight of 174.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)pent-3-en-2-one is sourced from PubChem (CID 21252003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).