hepta-1,2,6-triene

C7H10 — CID 12539503

About hepta-1,2,6-triene

hepta-1,2,6-triene (PubChem CID 12539503) has the molecular formula C7H10 and a molecular weight of 94.16 g/mol. Its IUPAC name is hepta-1,2,6-triene.

Molecular Properties

• Compound Name: hepta-1,2,6-triene
• PubChem CID: 12539503
• Molecular Formula: C7H10
• Molecular Weight: 94.16 g/mol
• Exact Mass: 94.08
• IUPAC Name: hepta-1,2,6-triene
• SMILES: C=C=CCCC=C
• InChI: InChI=1S/C7H10/c1-3-5-7-6-4-2/h3,6H,1-2,5,7H2
• InChIKey: PZQPNKXNFGIBHF-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 7
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	94.16
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hepta-1,2,6-triene?

The IUPAC name of hepta-1,2,6-triene (CID 12539503) is hepta-1,2,6-triene.

What is the SMILES notation for hepta-1,2,6-triene?

The canonical SMILES for hepta-1,2,6-triene is C=C=CCCC=C.

What is the InChIKey of hepta-1,2,6-triene?

The InChIKey is PZQPNKXNFGIBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10/c1-3-5-7-6-4-2/h3,6H,1-2,5,7H2.

What are the key properties of hepta-1,2,6-triene?

hepta-1,2,6-triene has a molecular weight of 94.16 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for hepta-1,2,6-triene is sourced from PubChem (CID 12539503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).