1-(2-chlorobutyl)-3,5-dimethylbenzene

C12H17Cl — CID 130480288

IUPAC1-(2-chlorobutyl)-3,5-dimethylbenzene
SMILESCCC(Cl)Cc1cc(C)cc(C)c1
InChIInChI=1S/C12H17Cl/c1-4-12(13)8-11-6-9(2)5-10(3)7-11/h5-7,12H,4,8H2,1-3H3
InChIKeyKGAHZQBYNQIBLV-UHFFFAOYSA-N
MW196.72 g/mol
LogP3.86
Rot. Bonds3

About 1-(2-chlorobutyl)-3,5-dimethylbenzene

1-(2-chlorobutyl)-3,5-dimethylbenzene (PubChem CID 130480288) has the molecular formula C12H17Cl and a molecular weight of 196.72 g/mol. Its IUPAC name is 1-(2-chlorobutyl)-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-(2-chlorobutyl)-3,5-dimethylbenzene
PubChem CID130480288
Molecular FormulaC12H17Cl
Molecular Weight196.72 g/mol
Exact Mass196.10
IUPAC Name1-(2-chlorobutyl)-3,5-dimethylbenzene
SMILESCCC(Cl)Cc1cc(C)cc(C)c1
InChIInChI=1S/C12H17Cl/c1-4-12(13)8-11-6-9(2)5-10(3)7-11/h5-7,12H,4,8H2,1-3H3
InChIKeyKGAHZQBYNQIBLV-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.72
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorobutyl)-3,5-dimethylbenzene?
The IUPAC name of 1-(2-chlorobutyl)-3,5-dimethylbenzene (CID 130480288) is 1-(2-chlorobutyl)-3,5-dimethylbenzene.
What is the SMILES notation for 1-(2-chlorobutyl)-3,5-dimethylbenzene?
The canonical SMILES for 1-(2-chlorobutyl)-3,5-dimethylbenzene is CCC(Cl)Cc1cc(C)cc(C)c1.
What is the InChIKey of 1-(2-chlorobutyl)-3,5-dimethylbenzene?
The InChIKey is KGAHZQBYNQIBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl/c1-4-12(13)8-11-6-9(2)5-10(3)7-11/h5-7,12H,4,8H2,1-3H3.
What are the key properties of 1-(2-chlorobutyl)-3,5-dimethylbenzene?
1-(2-chlorobutyl)-3,5-dimethylbenzene has a molecular weight of 196.72 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorobutyl)-3,5-dimethylbenzene is sourced from PubChem (CID 130480288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).