4,4,5-trichloro-2-methylpent-2-ene

C6H9Cl3 — CID 139654723

IUPAC4,4,5-trichloro-2-methylpent-2-ene
SMILESCC(C)=CC(Cl)(Cl)CCl
InChIInChI=1S/C6H9Cl3/c1-5(2)3-6(8,9)4-7/h3H,4H2,1-2H3
InChIKeyDCSYMQBDWUHEMT-UHFFFAOYSA-N
MW187.50 g/mol
LogP3.37
Rot. Bonds2

About 4,4,5-trichloro-2-methylpent-2-ene

4,4,5-trichloro-2-methylpent-2-ene (PubChem CID 139654723) has the molecular formula C6H9Cl3 and a molecular weight of 187.50 g/mol. Its IUPAC name is 4,4,5-trichloro-2-methylpent-2-ene.

Molecular Properties

Compound Name4,4,5-trichloro-2-methylpent-2-ene
PubChem CID139654723
Molecular FormulaC6H9Cl3
Molecular Weight187.50 g/mol
Exact Mass185.98
IUPAC Name4,4,5-trichloro-2-methylpent-2-ene
SMILESCC(C)=CC(Cl)(Cl)CCl
InChIInChI=1S/C6H9Cl3/c1-5(2)3-6(8,9)4-7/h3H,4H2,1-2H3
InChIKeyDCSYMQBDWUHEMT-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.50
LogP ≤ 53.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trichloro-2-methylpent-2-ene?
The IUPAC name of 4,4,5-trichloro-2-methylpent-2-ene (CID 139654723) is 4,4,5-trichloro-2-methylpent-2-ene.
What is the SMILES notation for 4,4,5-trichloro-2-methylpent-2-ene?
The canonical SMILES for 4,4,5-trichloro-2-methylpent-2-ene is CC(C)=CC(Cl)(Cl)CCl.
What is the InChIKey of 4,4,5-trichloro-2-methylpent-2-ene?
The InChIKey is DCSYMQBDWUHEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3/c1-5(2)3-6(8,9)4-7/h3H,4H2,1-2H3.
What are the key properties of 4,4,5-trichloro-2-methylpent-2-ene?
4,4,5-trichloro-2-methylpent-2-ene has a molecular weight of 187.50 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trichloro-2-methylpent-2-ene is sourced from PubChem (CID 139654723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).