6-chlorohex-2-enoyl chloride

C6H8Cl2O — CID 85435529

IUPAC6-chlorohex-2-enoyl chloride
SMILESO=C(Cl)C=CCCCCl
InChIInChI=1S/C6H8Cl2O/c7-5-3-1-2-4-6(8)9/h2,4H,1,3,5H2
InChIKeyHWPPIJPRTBFBLC-UHFFFAOYSA-N
MW167.03 g/mol
LogP2.33
Rot. Bonds4

About 6-chlorohex-2-enoyl chloride

6-chlorohex-2-enoyl chloride (PubChem CID 85435529) has the molecular formula C6H8Cl2O and a molecular weight of 167.03 g/mol. Its IUPAC name is 6-chlorohex-2-enoyl chloride.

Molecular Properties

Compound Name6-chlorohex-2-enoyl chloride
PubChem CID85435529
Molecular FormulaC6H8Cl2O
Molecular Weight167.03 g/mol
Exact Mass166.00
IUPAC Name6-chlorohex-2-enoyl chloride
SMILESO=C(Cl)C=CCCCCl
InChIInChI=1S/C6H8Cl2O/c7-5-3-1-2-4-6(8)9/h2,4H,1,3,5H2
InChIKeyHWPPIJPRTBFBLC-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.03
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chlorohex-2-enoyl chloride?
The IUPAC name of 6-chlorohex-2-enoyl chloride (CID 85435529) is 6-chlorohex-2-enoyl chloride.
What is the SMILES notation for 6-chlorohex-2-enoyl chloride?
The canonical SMILES for 6-chlorohex-2-enoyl chloride is O=C(Cl)C=CCCCCl.
What is the InChIKey of 6-chlorohex-2-enoyl chloride?
The InChIKey is HWPPIJPRTBFBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2O/c7-5-3-1-2-4-6(8)9/h2,4H,1,3,5H2.
What are the key properties of 6-chlorohex-2-enoyl chloride?
6-chlorohex-2-enoyl chloride has a molecular weight of 167.03 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohex-2-enoyl chloride is sourced from PubChem (CID 85435529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).