2-chloro-1,4-bis(2,2-dimethylbutyl)benzene

C18H29Cl — CID 90334863

IUPAC2-chloro-1,4-bis(2,2-dimethylbutyl)benzene
SMILESCCC(C)(C)Cc1ccc(CC(C)(C)CC)c(Cl)c1
InChIInChI=1S/C18H29Cl/c1-7-17(3,4)12-14-9-10-15(16(19)11-14)13-18(5,6)8-2/h9-11H,7-8,12-13H2,1-6H3
InChIKeyYOOOJAHJHORWJM-UHFFFAOYSA-N
MW280.88 g/mol
LogP6.30
Rot. Bonds6

About 2-chloro-1,4-bis(2,2-dimethylbutyl)benzene

2-chloro-1,4-bis(2,2-dimethylbutyl)benzene (PubChem CID 90334863) has the molecular formula C18H29Cl and a molecular weight of 280.88 g/mol. Its IUPAC name is 2-chloro-1,4-bis(2,2-dimethylbutyl)benzene.

Molecular Properties

Compound Name2-chloro-1,4-bis(2,2-dimethylbutyl)benzene
PubChem CID90334863
Molecular FormulaC18H29Cl
Molecular Weight280.88 g/mol
Exact Mass280.20
IUPAC Name2-chloro-1,4-bis(2,2-dimethylbutyl)benzene
SMILESCCC(C)(C)Cc1ccc(CC(C)(C)CC)c(Cl)c1
InChIInChI=1S/C18H29Cl/c1-7-17(3,4)12-14-9-10-15(16(19)11-14)13-18(5,6)8-2/h9-11H,7-8,12-13H2,1-6H3
InChIKeyYOOOJAHJHORWJM-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.88
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-chloro-1,4-bis(2,2-dimethylbutyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-bis(2,2-dimethylbutyl)benzene?
The IUPAC name of 2-chloro-1,4-bis(2,2-dimethylbutyl)benzene (CID 90334863) is 2-chloro-1,4-bis(2,2-dimethylbutyl)benzene.
What is the SMILES notation for 2-chloro-1,4-bis(2,2-dimethylbutyl)benzene?
The canonical SMILES for 2-chloro-1,4-bis(2,2-dimethylbutyl)benzene is CCC(C)(C)Cc1ccc(CC(C)(C)CC)c(Cl)c1.
What is the InChIKey of 2-chloro-1,4-bis(2,2-dimethylbutyl)benzene?
The InChIKey is YOOOJAHJHORWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Cl/c1-7-17(3,4)12-14-9-10-15(16(19)11-14)13-18(5,6)8-2/h9-11H,7-8,12-13H2,1-6H3.
What are the key properties of 2-chloro-1,4-bis(2,2-dimethylbutyl)benzene?
2-chloro-1,4-bis(2,2-dimethylbutyl)benzene has a molecular weight of 280.88 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-bis(2,2-dimethylbutyl)benzene is sourced from PubChem (CID 90334863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).