2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene

C15H23Cl — CID 63460011

IUPAC2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CCC(Cl)C(C)(C)C)c1
InChIInChI=1S/C15H23Cl/c1-11-6-7-12(2)13(10-11)8-9-14(16)15(3,4)5/h6-7,10,14H,8-9H2,1-5H3
InChIKeyBMORJXNYLHTXHX-UHFFFAOYSA-N
MW238.80 g/mol
LogP4.89
Rot. Bonds3

About 2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene

2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene (PubChem CID 63460011) has the molecular formula C15H23Cl and a molecular weight of 238.80 g/mol. Its IUPAC name is 2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene
PubChem CID63460011
Molecular FormulaC15H23Cl
Molecular Weight238.80 g/mol
Exact Mass238.15
IUPAC Name2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CCC(Cl)C(C)(C)C)c1
InChIInChI=1S/C15H23Cl/c1-11-6-7-12(2)13(10-11)8-9-14(16)15(3,4)5/h6-7,10,14H,8-9H2,1-5H3
InChIKeyBMORJXNYLHTXHX-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.80
LogP ≤ 54.89
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

1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene
CID 64508226
4-(3-chloro-4,4-dimethylpentyl)-1,2-dimethylbenzene
CID 63460377
2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene
CID 62318746
2-(2-chloroethyl)-1,4-dimethylbenzene
CID 53403519
1-(2,5-dimethylphenyl)pentan-3-amine
CID 61481640
1-(2,5-dimethylphenyl)hexane-3,4-diol
CID 83928188
5-(2,5-dimethylphenyl)-N,3-dimethylpentan-1-amine
CID 65304462
2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430
(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 94767216
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene
CID 63460741
4-(2,5-dimethylphenyl)-2-methyl-N-propan-2-ylbutan-1-amine
CID 64664141
1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene
CID 64509110

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene?
The IUPAC name of 2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene (CID 63460011) is 2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene.
What is the SMILES notation for 2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene?
The canonical SMILES for 2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene is Cc1ccc(C)c(CCC(Cl)C(C)(C)C)c1.
What is the InChIKey of 2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene?
The InChIKey is BMORJXNYLHTXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl/c1-11-6-7-12(2)13(10-11)8-9-14(16)15(3,4)5/h6-7,10,14H,8-9H2,1-5H3.
What are the key properties of 2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene?
2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene has a molecular weight of 238.80 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene is sourced from PubChem (CID 63460011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).