1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene

C11H13Cl — CID 12937441

IUPAC1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene
SMILESCc1ccccc1C/C=C/CCl
InChIInChI=1S/C11H13Cl/c1-10-6-2-3-7-11(10)8-4-5-9-12/h2-7H,8-9H2,1H3/b5-4+
InChIKeyPUMXDBXMMMBYTI-SNAWJCMRSA-N
MW180.68 g/mol
LogP3.33
Rot. Bonds3

About 1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene

1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene (PubChem CID 12937441) has the molecular formula C11H13Cl and a molecular weight of 180.68 g/mol. Its IUPAC name is 1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene
PubChem CID12937441
Molecular FormulaC11H13Cl
Molecular Weight180.68 g/mol
Exact Mass180.07
IUPAC Name1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene
SMILESCc1ccccc1C/C=C/CCl
InChIInChI=1S/C11H13Cl/c1-10-6-2-3-7-11(10)8-4-5-9-12/h2-7H,8-9H2,1H3/b5-4+
InChIKeyPUMXDBXMMMBYTI-SNAWJCMRSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.68
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene 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

(Z)-5-(2-methylphenyl)pent-3-en-1-ol
CID 117267923
1-methyl-2-octa-2,6-dienylbenzene
CID 123258139
1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene
CID 21327887
1-(chloromethyl)-2-methylbenzene
CID 11093
ethane;1-methyl-2-[(E)-3-(2-methylphenyl)prop-1-enyl]benzene
CID 163273816
CID 88723030
CID 88723030
methane;1-methyl-2-prop-2-enylbenzene
CID 174365033
1-methyl-2-prop-2-enylbenzene;sulfane
CID 174918280
3-(2-methylphenyl)prop-1-en-1-one
CID 91043821
(2-methylphenyl)methylazanium chloride
CID 26942
trimethyl-[6-(2-methylphenyl)hexa-1,4-dien-3-yl]silane
CID 57072834
2-[(E)-3-chloroprop-2-enyl]-6-methylphenol
CID 13459628

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene?
The IUPAC name of 1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene (CID 12937441) is 1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene.
What is the SMILES notation for 1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene?
The canonical SMILES for 1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene is Cc1ccccc1C/C=C/CCl.
What is the InChIKey of 1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene?
The InChIKey is PUMXDBXMMMBYTI-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H13Cl/c1-10-6-2-3-7-11(10)8-4-5-9-12/h2-7H,8-9H2,1H3/b5-4+.
What are the key properties of 1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene?
1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene has a molecular weight of 180.68 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-chlorobut-2-enyl]-2-methylbenzene is sourced from PubChem (CID 12937441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).