(5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol

C₁₂H₁₈O — CID 102150887

About (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol

(5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol (PubChem CID 102150887) has the molecular formula C₁₂H₁₈O and a molecular weight of 178.27 g/mol. Its IUPAC name is (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol.

Molecular Properties

• Compound Name: (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol
• PubChem CID: 102150887
• Molecular Formula: C₁₂H₁₈O
• Molecular Weight: 178.27 g/mol
• Exact Mass: 178.14
• IUPAC Name: (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol
• SMILES: C=C/C=C/C(/C=C/C=C)CCCO
• InChI: InChI=1S/C12H18O/c1-3-5-8-12(9-6-4-2)10-7-11-13/h3-6,8-9,12-13H,1-2,7,10-11H2/b8-5+,9-6+
• InChIKey: NYENSHDBYKSHFQ-XVYDYJIPSA-N
• XLogP: 2.86
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	178.27
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol?

The IUPAC name of (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol (CID 102150887) is (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol.

What is the SMILES notation for (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol?

The canonical SMILES for (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol is C=C/C=C/C(/C=C/C=C)CCCO.

What is the InChIKey of (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol?

The InChIKey is NYENSHDBYKSHFQ-XVYDYJIPSA-N. The full InChI is InChI=1S/C12H18O/c1-3-5-8-12(9-6-4-2)10-7-11-13/h3-6,8-9,12-13H,1-2,7,10-11H2/b8-5+,9-6+.

What are the key properties of (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol?

(5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol has a molecular weight of 178.27 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-[(1E)-buta-1,3-dienyl]octa-5,7-dien-1-ol is sourced from PubChem (CID 102150887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102150887 — identifiers, structure, computed properties (public domain)

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