1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene

C12H15Cl — CID 82076018

IUPAC1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene
SMILESCc1ccc(/C=C/CCCl)c(C)c1
InChIInChI=1S/C12H15Cl/c1-10-6-7-12(11(2)9-10)5-3-4-8-13/h3,5-7,9H,4,8H2,1-2H3/b5-3+
InChIKeyWYPIXIGPRDJMDE-HWKANZROSA-N
MW194.70 g/mol
LogP3.95
Rot. Bonds3

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

1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene (PubChem CID 82076018) has the molecular formula C12H15Cl and a molecular weight of 194.70 g/mol. Its IUPAC name is 1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene
PubChem CID82076018
Molecular FormulaC12H15Cl
Molecular Weight194.70 g/mol
Exact Mass194.09
IUPAC Name1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene
SMILESCc1ccc(/C=C/CCCl)c(C)c1
InChIInChI=1S/C12H15Cl/c1-10-6-7-12(11(2)9-10)5-3-4-8-13/h3,5-7,9H,4,8H2,1-2H3/b5-3+
InChIKeyWYPIXIGPRDJMDE-HWKANZROSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.70
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E)-hexa-1,5-dienyl]-2,4-dimethylbenzene
CID 102344242
[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol
CID 170499067
2-(4-chlorobut-1-enyl)-4-methylaniline
CID 170498863
1-(3-fluoroprop-1-enyl)-2,4-dimethylbenzene
CID 142233895
2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene
CID 170498967
1-(2-chloroethenyl)-2,4-dimethylbenzene
CID 54480012
3-(4-chlorobut-1-enyl)-4-methylaniline
CID 170498859
2-chloro-5-(4-chlorobut-1-enyl)-4-methylpyridine
CID 170498844
6-(2,4-dimethylphenyl)hex-5-enyl acetate
CID 72594663
2,4-dimethyl-1-[4-(4-methylphenyl)buta-1,3-dienyl]benzene
CID 173274077
3-[(E)-4-chlorobut-1-enyl]-4-methylfuran
CID 131241092
5-(4-chlorobut-1-enyl)-4-methylpyridin-2-amine
CID 170498810

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene?
The IUPAC name of 1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene (CID 82076018) is 1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene.
What is the SMILES notation for 1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene?
The canonical SMILES for 1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene is Cc1ccc(/C=C/CCCl)c(C)c1.
What is the InChIKey of 1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene?
The InChIKey is WYPIXIGPRDJMDE-HWKANZROSA-N. The full InChI is InChI=1S/C12H15Cl/c1-10-6-7-12(11(2)9-10)5-3-4-8-13/h3,5-7,9H,4,8H2,1-2H3/b5-3+.
What are the key properties of 1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene?
1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene has a molecular weight of 194.70 g/mol, XLogP of 3.95, 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-1-enyl]-2,4-dimethylbenzene is sourced from PubChem (CID 82076018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).