(Z)-4-(2-methylphenyl)but-3-enal

C11H12O — CID 117268062

IUPAC(Z)-4-(2-methylphenyl)but-3-enal
SMILESCc1ccccc1/C=C\CC=O
InChIInChI=1S/C11H12O/c1-10-6-2-3-7-11(10)8-4-5-9-12/h2-4,6-9H,5H2,1H3/b8-4-
InChIKeyQPLFYVWITFABNF-YWEYNIOJSA-N
MW160.22 g/mol
LogP2.60
Rot. Bonds3

About (Z)-4-(2-methylphenyl)but-3-enal

(Z)-4-(2-methylphenyl)but-3-enal (PubChem CID 117268062) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is (Z)-4-(2-methylphenyl)but-3-enal.

Molecular Properties

Compound Name(Z)-4-(2-methylphenyl)but-3-enal
PubChem CID117268062
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name(Z)-4-(2-methylphenyl)but-3-enal
SMILESCc1ccccc1/C=C\CC=O
InChIInChI=1S/C11H12O/c1-10-6-2-3-7-11(10)8-4-5-9-12/h2-4,6-9H,5H2,1H3/b8-4-
InChIKeyQPLFYVWITFABNF-YWEYNIOJSA-N
XLogP2.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(2-methylphenyl)prop-2-en-1-amine
CID 79347344
4-(3-hydroxy-2-methylphenyl)but-3-enal
CID 170481478
ethane;1-methyl-2-[(E)-3-(2-methylphenyl)prop-1-enyl]benzene
CID 163273816
1-[(E)-hex-1-enyl]-2-methylbenzene
CID 143283238
(Z)-5-(2-methylphenyl)pent-4-enoic acid
CID 124649897
1-[(E)-hept-1-enyl]-2-methylbenzene
CID 12013068
1-methyl-2-[6-(2-methylphenyl)hexa-1,3,5-trienyl]benzene
CID 2729839
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
3-methyl-4-(4-oxobut-1-enyl)benzoic acid
CID 170482131
4-(2-amino-6-methylphenyl)but-3-enal
CID 170481576
(E)-4-(2,3-diethylphenyl)but-3-enal;ethane
CID 156709204
2-(4-oxobut-1-enyl)benzenesulfonyl fluoride
CID 170482138

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-methylphenyl)but-3-enal?
The IUPAC name of (Z)-4-(2-methylphenyl)but-3-enal (CID 117268062) is (Z)-4-(2-methylphenyl)but-3-enal.
What is the SMILES notation for (Z)-4-(2-methylphenyl)but-3-enal?
The canonical SMILES for (Z)-4-(2-methylphenyl)but-3-enal is Cc1ccccc1/C=C\CC=O.
What is the InChIKey of (Z)-4-(2-methylphenyl)but-3-enal?
The InChIKey is QPLFYVWITFABNF-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H12O/c1-10-6-2-3-7-11(10)8-4-5-9-12/h2-4,6-9H,5H2,1H3/b8-4-.
What are the key properties of (Z)-4-(2-methylphenyl)but-3-enal?
(Z)-4-(2-methylphenyl)but-3-enal has a molecular weight of 160.22 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-methylphenyl)but-3-enal is sourced from PubChem (CID 117268062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).