6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane

C26H36 — CID 123638219

About 6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane

6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane (PubChem CID 123638219) has the molecular formula C26H36 and a molecular weight of 348.57 g/mol. Its IUPAC name is 6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane.

Molecular Properties

• Compound Name: 6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane
• PubChem CID: 123638219
• Molecular Formula: C26H36
• Molecular Weight: 348.57 g/mol
• Exact Mass: 348.28
• IUPAC Name: 6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane
• SMILES: C=C=C=CC1(CC(C)CCCC2CCC23CC3=C=CC)CC1C(=C)CC
• InChI: InChI=1S/C26H36/c1-6-9-15-25(19-24(25)21(5)8-3)17-20(4)12-10-13-22-14-16-26(22)18-23(26)11-7-2/h7,15,20,22,24H,1,5,8,10,12-14,16-19H2,2-4H3
• InChIKey: VTKMWQFCYQFELI-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.57
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane?

The IUPAC name of 6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane (CID 123638219) is 6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane.

What is the SMILES notation for 6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane?

The canonical SMILES for 6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane is C=C=C=CC1(CC(C)CCCC2CCC23CC3=C=CC)CC1C(=C)CC.

What is the InChIKey of 6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane?

The InChIKey is VTKMWQFCYQFELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36/c1-6-9-15-25(19-24(25)21(5)8-3)17-20(4)12-10-13-22-14-16-26(22)18-23(26)11-7-2/h7,15,20,22,24H,1,5,8,10,12-14,16-19H2,2-4H3.

What are the key properties of 6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane?

6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane has a molecular weight of 348.57 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(1-buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane is sourced from PubChem (CID 123638219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).