1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene

C8H12Cl4 — CID 57189473

IUPAC1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene
SMILESCC(C)(Cl)C(C=C(Cl)Cl)CCCl
InChIInChI=1S/C8H12Cl4/c1-8(2,12)6(3-4-9)5-7(10)11/h5-6H,3-4H2,1-2H3
InChIKeySAUUDRVTZHHHMD-UHFFFAOYSA-N
MW250.00 g/mol
LogP4.57
Rot. Bonds4

About 1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene

1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene (PubChem CID 57189473) has the molecular formula C8H12Cl4 and a molecular weight of 250.00 g/mol. Its IUPAC name is 1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene.

Molecular Properties

Compound Name1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene
PubChem CID57189473
Molecular FormulaC8H12Cl4
Molecular Weight250.00 g/mol
Exact Mass247.97
IUPAC Name1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene
SMILESCC(C)(Cl)C(C=C(Cl)Cl)CCCl
InChIInChI=1S/C8H12Cl4/c1-8(2,12)6(3-4-9)5-7(10)11/h5-6H,3-4H2,1-2H3
InChIKeySAUUDRVTZHHHMD-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.00
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene?
The IUPAC name of 1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene (CID 57189473) is 1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene.
What is the SMILES notation for 1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene?
The canonical SMILES for 1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene is CC(C)(Cl)C(C=C(Cl)Cl)CCCl.
What is the InChIKey of 1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene?
The InChIKey is SAUUDRVTZHHHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl4/c1-8(2,12)6(3-4-9)5-7(10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene?
1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene has a molecular weight of 250.00 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene is sourced from PubChem (CID 57189473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).