3-Butylnonane-1,4-diol

C₁₃H₂₈O₂ — CID 87416344

About 3-Butylnonane-1,4-diol

3-Butylnonane-1,4-diol (PubChem CID 87416344) has the molecular formula C₁₃H₂₈O₂ and a molecular weight of 216.36 g/mol. Its IUPAC name is 3-butylnonane-1,4-diol.

Molecular Properties

• Compound Name: 3-Butylnonane-1,4-diol
• PubChem CID: 87416344
• Molecular Formula: C₁₃H₂₈O₂
• Molecular Weight: 216.36 g/mol
• Exact Mass: 216.21
• IUPAC Name: 3-butylnonane-1,4-diol
• SMILES: CCCCCC(O)C(CCO)CCCC
• InChI: InChI=1S/C13H28O2/c1-3-5-7-9-13(15)12(10-11-14)8-6-4-2/h12-15H,3-11H2,1-2H3
• InChIKey: WBJYWCIDTKDHHY-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	216.36
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-Butylnonane-1,4-diol?

The IUPAC name of 3-Butylnonane-1,4-diol (CID 87416344) is 3-butylnonane-1,4-diol.

What is the SMILES notation for 3-Butylnonane-1,4-diol?

The canonical SMILES for 3-Butylnonane-1,4-diol is CCCCCC(O)C(CCO)CCCC.

What is the InChIKey of 3-Butylnonane-1,4-diol?

The InChIKey is WBJYWCIDTKDHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-3-5-7-9-13(15)12(10-11-14)8-6-4-2/h12-15H,3-11H2,1-2H3.

What are the key properties of 3-Butylnonane-1,4-diol?

3-Butylnonane-1,4-diol has a molecular weight of 216.36 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-Butylnonane-1,4-diol is sourced from PubChem (CID 87416344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87416344 — identifiers, structure, computed properties (public domain)

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