2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene

C16H25Cl — CID 139516208

IUPAC2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene
SMILESCCCCCC(C)C(C)c1ccc(C)cc1Cl
InChIInChI=1S/C16H25Cl/c1-5-6-7-8-13(3)14(4)15-10-9-12(2)11-16(15)17/h9-11,13-14H,5-8H2,1-4H3
InChIKeyUIWPIUOFWXPQCK-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.97
Rot. Bonds6

About 2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene

2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene (PubChem CID 139516208) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene.

Molecular Properties

Compound Name2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene
PubChem CID139516208
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene
SMILESCCCCCC(C)C(C)c1ccc(C)cc1Cl
InChIInChI=1S/C16H25Cl/c1-5-6-7-8-13(3)14(4)15-10-9-12(2)11-16(15)17/h9-11,13-14H,5-8H2,1-4H3
InChIKeyUIWPIUOFWXPQCK-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine
CID 106857215
1-(2-chloro-4-methylphenyl)-N-propyloctan-1-amine
CID 106857214
1-(2-chloro-4-methylphenyl)-3-methylhexan-1-ol
CID 106859160
2-chloro-4-methylbenzonitrile;ethane;3-methyloctane
CID 143704166
2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene
CID 58051292
(1S)-1-(4-bromo-2-chlorophenyl)hexan-1-amine
CID 171223632
(1S)-1-(2-chloro-4-methylphenyl)ethanamine
CID 96956130
2-(2-chloro-4-methylphenyl)propan-1-ol
CID 117279955
1-(2-chloro-4-methylphenyl)-4-methyl-N-propylpentan-1-amine
CID 106857235
2,4-dimethyl-1-undecan-5-ylbenzene
CID 123380808
1-(2-chloro-4-methylphenyl)-N-methyloctan-2-amine
CID 106867862
diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene?
The IUPAC name of 2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene (CID 139516208) is 2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene.
What is the SMILES notation for 2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene?
The canonical SMILES for 2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene is CCCCCC(C)C(C)c1ccc(C)cc1Cl.
What is the InChIKey of 2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene?
The InChIKey is UIWPIUOFWXPQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-5-6-7-8-13(3)14(4)15-10-9-12(2)11-16(15)17/h9-11,13-14H,5-8H2,1-4H3.
What are the key properties of 2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene?
2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene has a molecular weight of 252.83 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene is sourced from PubChem (CID 139516208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).