1-chloro-3-(chloromethyl)hex-3-ene

C7H12Cl2 — CID 57193265

IUPAC1-chloro-3-(chloromethyl)hex-3-ene
SMILESCCC=C(CCl)CCCl
InChIInChI=1S/C7H12Cl2/c1-2-3-7(6-9)4-5-8/h3H,2,4-6H2,1H3
InChIKeyLKQLAGTUPYOANJ-UHFFFAOYSA-N
MW167.08 g/mol
LogP3.19
Rot. Bonds4

About 1-chloro-3-(chloromethyl)hex-3-ene

1-chloro-3-(chloromethyl)hex-3-ene (PubChem CID 57193265) has the molecular formula C7H12Cl2 and a molecular weight of 167.08 g/mol. Its IUPAC name is 1-chloro-3-(chloromethyl)hex-3-ene.

Molecular Properties

Compound Name1-chloro-3-(chloromethyl)hex-3-ene
PubChem CID57193265
Molecular FormulaC7H12Cl2
Molecular Weight167.08 g/mol
Exact Mass166.03
IUPAC Name1-chloro-3-(chloromethyl)hex-3-ene
SMILESCCC=C(CCl)CCCl
InChIInChI=1S/C7H12Cl2/c1-2-3-7(6-9)4-5-8/h3H,2,4-6H2,1H3
InChIKeyLKQLAGTUPYOANJ-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.08
LogP ≤ 53.19
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 1-chloro-3-(chloromethyl)hex-3-ene?
The IUPAC name of 1-chloro-3-(chloromethyl)hex-3-ene (CID 57193265) is 1-chloro-3-(chloromethyl)hex-3-ene.
What is the SMILES notation for 1-chloro-3-(chloromethyl)hex-3-ene?
The canonical SMILES for 1-chloro-3-(chloromethyl)hex-3-ene is CCC=C(CCl)CCCl.
What is the InChIKey of 1-chloro-3-(chloromethyl)hex-3-ene?
The InChIKey is LKQLAGTUPYOANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2/c1-2-3-7(6-9)4-5-8/h3H,2,4-6H2,1H3.
What are the key properties of 1-chloro-3-(chloromethyl)hex-3-ene?
1-chloro-3-(chloromethyl)hex-3-ene has a molecular weight of 167.08 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(chloromethyl)hex-3-ene is sourced from PubChem (CID 57193265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).