(E)-3-(3-ethenyl-4-methylphenyl)but-2-enal

C13H14O — CID 20652501

IUPAC(E)-3-(3-ethenyl-4-methylphenyl)but-2-enal
SMILESC=Cc1cc(/C(C)=C/C=O)ccc1C
InChIInChI=1S/C13H14O/c1-4-12-9-13(6-5-10(12)2)11(3)7-8-14/h4-9H,1H2,2-3H3/b11-7+
InChIKeyYQDIRRQOKSCMGV-YRNVUSSQSA-N
MW186.25 g/mol
LogP3.24
Rot. Bonds3

About (E)-3-(3-ethenyl-4-methylphenyl)but-2-enal

(E)-3-(3-ethenyl-4-methylphenyl)but-2-enal (PubChem CID 20652501) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is (E)-3-(3-ethenyl-4-methylphenyl)but-2-enal.

Molecular Properties

Compound Name(E)-3-(3-ethenyl-4-methylphenyl)but-2-enal
PubChem CID20652501
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name(E)-3-(3-ethenyl-4-methylphenyl)but-2-enal
SMILESC=Cc1cc(/C(C)=C/C=O)ccc1C
InChIInChI=1S/C13H14O/c1-4-12-9-13(6-5-10(12)2)11(3)7-8-14/h4-9H,1H2,2-3H3/b11-7+
InChIKeyYQDIRRQOKSCMGV-YRNVUSSQSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-(3-ethenyl-4-methylphenyl)but-2-enal 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

[2-methyl-5-[(2E)-penta-2,4-dien-2-yl]phenyl]methanimine
CID 143605235
2-(3-ethenyl-4-methylphenyl)prop-2-enenitrile
CID 134513298
3-[4-(trifluoromethyl)phenyl]but-2-enal
CID 54172947
1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane
CID 177145021
(3-ethenyl-4-methylphenyl)-morpholin-4-ylmethanone
CID 154827558
(Z)-3-(6-methoxynaphthalen-2-yl)but-2-enal
CID 42611332
(E)-3-[4-(dimethylamino)phenyl]but-2-enal
CID 102200939
(Z)-3-(4-phenylphenyl)but-2-enal
CID 20528564
2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde
CID 129257746
3-pyridin-4-ylbut-2-enal
CID 130702758
3-formyl-4-methylbenzoyl chloride
CID 162361859
6-ethenyl-1,4,7-trimethylnaphthalene
CID 123671430

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethenyl-4-methylphenyl)but-2-enal?
The IUPAC name of (E)-3-(3-ethenyl-4-methylphenyl)but-2-enal (CID 20652501) is (E)-3-(3-ethenyl-4-methylphenyl)but-2-enal.
What is the SMILES notation for (E)-3-(3-ethenyl-4-methylphenyl)but-2-enal?
The canonical SMILES for (E)-3-(3-ethenyl-4-methylphenyl)but-2-enal is C=Cc1cc(/C(C)=C/C=O)ccc1C.
What is the InChIKey of (E)-3-(3-ethenyl-4-methylphenyl)but-2-enal?
The InChIKey is YQDIRRQOKSCMGV-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H14O/c1-4-12-9-13(6-5-10(12)2)11(3)7-8-14/h4-9H,1H2,2-3H3/b11-7+.
What are the key properties of (E)-3-(3-ethenyl-4-methylphenyl)but-2-enal?
(E)-3-(3-ethenyl-4-methylphenyl)but-2-enal has a molecular weight of 186.25 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethenyl-4-methylphenyl)but-2-enal is sourced from PubChem (CID 20652501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).