3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene

C14H19Cl — CID 82080409

IUPAC3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(/C=C/CCCl)c1C
InChIInChI=1S/C14H19Cl/c1-10-9-11(2)13(4)14(12(10)3)7-5-6-8-15/h5,7,9H,6,8H2,1-4H3/b7-5+
InChIKeyVJLCPVGCYJSVEC-FNORWQNLSA-N
MW222.76 g/mol
LogP4.56
Rot. Bonds3

About 3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene

3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene (PubChem CID 82080409) has the molecular formula C14H19Cl and a molecular weight of 222.76 g/mol. Its IUPAC name is 3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene
PubChem CID82080409
Molecular FormulaC14H19Cl
Molecular Weight222.76 g/mol
Exact Mass222.12
IUPAC Name3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(/C=C/CCCl)c1C
InChIInChI=1S/C14H19Cl/c1-10-9-11(2)13(4)14(12(10)3)7-5-6-8-15/h5,7,9H,6,8H2,1-4H3/b7-5+
InChIKeyVJLCPVGCYJSVEC-FNORWQNLSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 54.56
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

2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene
CID 170498967
3-hept-1-enyl-1,2,4,5-tetramethylbenzene
CID 173045818
3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene
CID 169476516
2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene
CID 170498963
1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene
CID 82076018
2-chloro-4-(4-chlorobut-1-enyl)-1-methylbenzene
CID 170498696
3-[(E)-4-chlorobut-1-enyl]-4-methylfuran
CID 131241092
S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate
CID 169458314
3-(4-chlorobut-1-enyl)-4-methylaniline
CID 170498859
2-but-1-enyl-1,3,4,5-tetramethylbenzene
CID 173045853
2-chloro-5-(4-chlorobut-1-enyl)-4-methylpyridine
CID 170498844
3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene
CID 53403936

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene (CID 82080409) is 3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene is Cc1cc(C)c(C)c(/C=C/CCCl)c1C.
What is the InChIKey of 3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene?
The InChIKey is VJLCPVGCYJSVEC-FNORWQNLSA-N. The full InChI is InChI=1S/C14H19Cl/c1-10-9-11(2)13(4)14(12(10)3)7-5-6-8-15/h5,7,9H,6,8H2,1-4H3/b7-5+.
What are the key properties of 3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene?
3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene has a molecular weight of 222.76 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 82080409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).