2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene

C13H17Cl — CID 170498967

IUPAC2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C=CCCCl)c(C)c1
InChIInChI=1S/C13H17Cl/c1-10-8-11(2)13(12(3)9-10)6-4-5-7-14/h4,6,8-9H,5,7H2,1-3H3
InChIKeyYCJBMBWZTZNPIJ-UHFFFAOYSA-N
MW208.73 g/mol
LogP4.25
Rot. Bonds3

About 2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene

2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene (PubChem CID 170498967) has the molecular formula C13H17Cl and a molecular weight of 208.73 g/mol. Its IUPAC name is 2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene
PubChem CID170498967
Molecular FormulaC13H17Cl
Molecular Weight208.73 g/mol
Exact Mass208.10
IUPAC Name2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C=CCCCl)c(C)c1
InChIInChI=1S/C13H17Cl/c1-10-8-11(2)13(12(3)9-10)6-4-5-7-14/h4,6,8-9H,5,7H2,1-3H3
InChIKeyYCJBMBWZTZNPIJ-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.73
LogP ≤ 54.25
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)-5-fluoro-1,3-dimethylbenzene
CID 170498963
3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene
CID 82080409
1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene
CID 82076018
1,3,5-trimethyl-2-prop-1-enylbenzene
CID 54520603
1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene
CID 170499055
6-(4-chlorobut-1-enyl)-4-methylpyridin-2-amine
CID 170498802
4-(2,4,6-trimethylphenyl)but-3-enamide
CID 170797721
4-(3-chloroprop-1-enyl)-3,5-dimethylaniline
CID 169477372
2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene
CID 106681551
2-chloro-4-(4-chlorobut-1-enyl)-1-methylbenzene
CID 170498696
3-[(E)-4-chlorobut-1-enyl]-4-methylfuran
CID 131241092
2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene
CID 11436211

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene?
The IUPAC name of 2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene (CID 170498967) is 2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene is Cc1cc(C)c(C=CCCCl)c(C)c1.
What is the InChIKey of 2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene?
The InChIKey is YCJBMBWZTZNPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl/c1-10-8-11(2)13(12(3)9-10)6-4-5-7-14/h4,6,8-9H,5,7H2,1-3H3.
What are the key properties of 2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene?
2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene has a molecular weight of 208.73 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene is sourced from PubChem (CID 170498967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).