1-(3-methyl-1-adamantyl)oct-7-en-1-ol

C₁₉H₃₂O — CID 107012329

About 1-(3-methyl-1-adamantyl)oct-7-en-1-ol

1-(3-methyl-1-adamantyl)oct-7-en-1-ol (PubChem CID 107012329) has the molecular formula C₁₉H₃₂O and a molecular weight of 276.46 g/mol. Its IUPAC name is 1-(3-methyl-1-adamantyl)oct-7-en-1-ol.

Molecular Properties

• Compound Name: 1-(3-methyl-1-adamantyl)oct-7-en-1-ol
• PubChem CID: 107012329
• Molecular Formula: C₁₉H₃₂O
• Molecular Weight: 276.46 g/mol
• Exact Mass: 276.25
• IUPAC Name: 1-(3-methyl-1-adamantyl)oct-7-en-1-ol
• SMILES: C=CCCCCCC(O)C12CC3CC(CC(C)(C3)C1)C2
• InChI: InChI=1S/C19H32O/c1-3-4-5-6-7-8-17(20)19-12-15-9-16(13-19)11-18(2,10-15)14-19/h3,15-17,20H,1,4-14H2,2H3
• InChIKey: VXLLVILXGLUPFU-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	276.46
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 1-(3-methyl-1-adamantyl)oct-7-en-1-ol?

The IUPAC name of 1-(3-methyl-1-adamantyl)oct-7-en-1-ol (CID 107012329) is 1-(3-methyl-1-adamantyl)oct-7-en-1-ol.

What is the SMILES notation for 1-(3-methyl-1-adamantyl)oct-7-en-1-ol?

The canonical SMILES for 1-(3-methyl-1-adamantyl)oct-7-en-1-ol is C=CCCCCCC(O)C12CC3CC(CC(C)(C3)C1)C2.

What is the InChIKey of 1-(3-methyl-1-adamantyl)oct-7-en-1-ol?

The InChIKey is VXLLVILXGLUPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-3-4-5-6-7-8-17(20)19-12-15-9-16(13-19)11-18(2,10-15)14-19/h3,15-17,20H,1,4-14H2,2H3.

What are the key properties of 1-(3-methyl-1-adamantyl)oct-7-en-1-ol?

1-(3-methyl-1-adamantyl)oct-7-en-1-ol has a molecular weight of 276.46 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methyl-1-adamantyl)oct-7-en-1-ol is sourced from PubChem (CID 107012329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107012329 — identifiers, structure, computed properties (public domain)

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