Hept-6-en-4-ynoyl chloride

C₇H₇ClO — CID 155621809

About Hept-6-en-4-ynoyl chloride

Hept-6-en-4-ynoyl chloride (PubChem CID 155621809) has the molecular formula C₇H₇ClO and a molecular weight of 142.58 g/mol. Its IUPAC name is hept-6-en-4-ynoyl chloride.

Molecular Properties

• Compound Name: Hept-6-en-4-ynoyl chloride
• PubChem CID: 155621809
• Molecular Formula: C₇H₇ClO
• Molecular Weight: 142.58 g/mol
• Exact Mass: 142.02
• IUPAC Name: hept-6-en-4-ynoyl chloride
• SMILES: C=CC#CCCC(=O)Cl
• InChI: InChI=1S/C7H7ClO/c1-2-3-4-5-6-7(8)9/h2H,1,5-6H2
• InChIKey: ZTTGHDVZBPOUBD-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	142.58
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Hept-6-en-4-ynoyl chloride?

The IUPAC name of Hept-6-en-4-ynoyl chloride (CID 155621809) is hept-6-en-4-ynoyl chloride.

What is the SMILES notation for Hept-6-en-4-ynoyl chloride?

The canonical SMILES for Hept-6-en-4-ynoyl chloride is C=CC#CCCC(=O)Cl.

What is the InChIKey of Hept-6-en-4-ynoyl chloride?

The InChIKey is ZTTGHDVZBPOUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO/c1-2-3-4-5-6-7(8)9/h2H,1,5-6H2.

What are the key properties of Hept-6-en-4-ynoyl chloride?

Hept-6-en-4-ynoyl chloride has a molecular weight of 142.58 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Hept-6-en-4-ynoyl chloride is sourced from PubChem (CID 155621809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155621809 — identifiers, structure, computed properties (public domain)

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