(4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene

C10H13Cl3 — CID 6442565

IUPAC(4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene
SMILESCC1=C(/C=C/Cl)C[C@H](Cl)[C@](C)(Cl)C1
InChIInChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,9H,5-6H2,1-2H3/b4-3+/t9-,10+/m0/s1
InChIKeyLAOVFJOKZZYETK-FCVPOFOPSA-N
MW239.57 g/mol
LogP4.45
Rot. Bonds1

About (4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene

(4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene (PubChem CID 6442565) has the molecular formula C10H13Cl3 and a molecular weight of 239.57 g/mol. Its IUPAC name is (4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene.

Molecular Properties

Compound Name(4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene
PubChem CID6442565
Molecular FormulaC10H13Cl3
Molecular Weight239.57 g/mol
Exact Mass238.01
IUPAC Name(4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene
SMILESCC1=C(/C=C/Cl)C[C@H](Cl)[C@](C)(Cl)C1
InChIInChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,9H,5-6H2,1-2H3/b4-3+/t9-,10+/m0/s1
InChIKeyLAOVFJOKZZYETK-FCVPOFOPSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.57
LogP ≤ 54.45
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 (4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene?
The IUPAC name of (4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene (CID 6442565) is (4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene.
What is the SMILES notation for (4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene?
The canonical SMILES for (4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene is CC1=C(/C=C/Cl)C[C@H](Cl)[C@](C)(Cl)C1.
What is the InChIKey of (4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene?
The InChIKey is LAOVFJOKZZYETK-FCVPOFOPSA-N. The full InChI is InChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,9H,5-6H2,1-2H3/b4-3+/t9-,10+/m0/s1.
What are the key properties of (4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene?
(4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene has a molecular weight of 239.57 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene is sourced from PubChem (CID 6442565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).