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

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Related Compounds

2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene
CID 70843231
2,4-dichloro-1-(2,2-dimethylheptyl)benzene
CID 134535823
3-(3,4-dichlorophenyl)-2,2-dimethylpropan-1-amine
CID 62739590
4-(2,2-dimethylbutyl)-2-fluoro-1-methylbenzene
CID 89023362
1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene
CID 175615022
1-(2,2-dimethylbutyl)-4-fluorobenzene;ethane
CID 143051679
azane;2,2-dimethylbutylbenzene
CID 175285583
4-(2-amino-2-methylpropyl)-2-chlorophenol
CID 12826919
2-(3-chloro-4-propylphenyl)ethanol
CID 105425048
3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 103041034
1-(2-chloro-4-methylphenyl)-2-(4-ethylphenyl)propan-2-ol
CID 106866102
5-(3,4-dichlorophenyl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 64717640

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).