1,1,1-trichloro-4-methylpent-2-ene

C6H9Cl3 — CID 54541183

IUPAC1,1,1-trichloro-4-methylpent-2-ene
SMILESCC(C)C=CC(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3/c1-5(2)3-4-6(7,8)9/h3-5H,1-2H3
InChIKeyZDHLOAQPXOFOMA-UHFFFAOYSA-N
MW187.50 g/mol
LogP3.57
Rot. Bonds1

About 1,1,1-trichloro-4-methylpent-2-ene

1,1,1-trichloro-4-methylpent-2-ene (PubChem CID 54541183) has the molecular formula C6H9Cl3 and a molecular weight of 187.50 g/mol. Its IUPAC name is 1,1,1-trichloro-4-methylpent-2-ene.

Molecular Properties

Compound Name1,1,1-trichloro-4-methylpent-2-ene
PubChem CID54541183
Molecular FormulaC6H9Cl3
Molecular Weight187.50 g/mol
Exact Mass185.98
IUPAC Name1,1,1-trichloro-4-methylpent-2-ene
SMILESCC(C)C=CC(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3/c1-5(2)3-4-6(7,8)9/h3-5H,1-2H3
InChIKeyZDHLOAQPXOFOMA-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1-trichloro-4-methylpent-2-ene 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 1,1,1-trichloro-4-methylpent-2-ene?
The IUPAC name of 1,1,1-trichloro-4-methylpent-2-ene (CID 54541183) is 1,1,1-trichloro-4-methylpent-2-ene.
What is the SMILES notation for 1,1,1-trichloro-4-methylpent-2-ene?
The canonical SMILES for 1,1,1-trichloro-4-methylpent-2-ene is CC(C)C=CC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-4-methylpent-2-ene?
The InChIKey is ZDHLOAQPXOFOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3/c1-5(2)3-4-6(7,8)9/h3-5H,1-2H3.
What are the key properties of 1,1,1-trichloro-4-methylpent-2-ene?
1,1,1-trichloro-4-methylpent-2-ene has a molecular weight of 187.50 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-4-methylpent-2-ene is sourced from PubChem (CID 54541183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).