3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene

C16H25Cl — CID 114876027

IUPAC3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene
SMILESCCC(C)CC(Cl)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C16H25Cl/c1-7-10(2)8-15(17)16-13(5)11(3)9-12(4)14(16)6/h9-10,15H,7-8H2,1-6H3
InChIKeyVTEOYZQRWIABID-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.64
Rot. Bonds4

About 3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene

3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene (PubChem CID 114876027) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene
PubChem CID114876027
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene
SMILESCCC(C)CC(Cl)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C16H25Cl/c1-7-10(2)8-15(17)16-13(5)11(3)9-12(4)14(16)6/h9-10,15H,7-8H2,1-6H3
InChIKeyVTEOYZQRWIABID-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene 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 3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene (CID 114876027) is 3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene is CCC(C)CC(Cl)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of 3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene?
The InChIKey is VTEOYZQRWIABID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-7-10(2)8-15(17)16-13(5)11(3)9-12(4)14(16)6/h9-10,15H,7-8H2,1-6H3.
What are the key properties of 3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene?
3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene has a molecular weight of 252.83 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 114876027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).