4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene

C13H18Cl2 — CID 141150253

IUPAC4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene
SMILESCCc1cc(Cl)ccc1C(Cl)(CC)CC
InChIInChI=1S/C13H18Cl2/c1-4-10-9-11(14)7-8-12(10)13(15,5-2)6-3/h7-9H,4-6H2,1-3H3
InChIKeyUWPZSURHCRITEN-UHFFFAOYSA-N
MW245.19 g/mol
LogP5.16
Rot. Bonds4

About 4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene

4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene (PubChem CID 141150253) has the molecular formula C13H18Cl2 and a molecular weight of 245.19 g/mol. Its IUPAC name is 4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene.

Molecular Properties

Compound Name4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene
PubChem CID141150253
Molecular FormulaC13H18Cl2
Molecular Weight245.19 g/mol
Exact Mass244.08
IUPAC Name4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene
SMILESCCc1cc(Cl)ccc1C(Cl)(CC)CC
InChIInChI=1S/C13H18Cl2/c1-4-10-9-11(14)7-8-12(10)13(15,5-2)6-3/h7-9H,4-6H2,1-3H3
InChIKeyUWPZSURHCRITEN-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.19
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene 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 4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene?
The IUPAC name of 4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene (CID 141150253) is 4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene.
What is the SMILES notation for 4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene?
The canonical SMILES for 4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene is CCc1cc(Cl)ccc1C(Cl)(CC)CC.
What is the InChIKey of 4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene?
The InChIKey is UWPZSURHCRITEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2/c1-4-10-9-11(14)7-8-12(10)13(15,5-2)6-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene?
4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene has a molecular weight of 245.19 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-chloropentan-3-yl)-2-ethylbenzene is sourced from PubChem (CID 141150253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).