3,3-Dihydroxyoctanoic acid

C₈H₁₆O₄ — CID 142784803

About 3,3-Dihydroxyoctanoic acid

3,3-Dihydroxyoctanoic acid (PubChem CID 142784803) has the molecular formula C₈H₁₆O₄ and a molecular weight of 176.21 g/mol. Its IUPAC name is 3,3-dihydroxyoctanoic acid.

Molecular Properties

• Compound Name: 3,3-Dihydroxyoctanoic acid
• PubChem CID: 142784803
• Molecular Formula: C₈H₁₆O₄
• Molecular Weight: 176.21 g/mol
• Exact Mass: 176.10
• IUPAC Name: 3,3-dihydroxyoctanoic acid
• SMILES: CCCCCC(O)(O)CC(=O)O
• InChI: InChI=1S/C8H16O4/c1-2-3-4-5-8(11,12)6-7(9)10/h11-12H,2-6H2,1H3,(H,9,10)
• InChIKey: UBXLOVAEOOMXSN-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	176.21
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-Dihydroxyoctanoic acid?

The IUPAC name of 3,3-Dihydroxyoctanoic acid (CID 142784803) is 3,3-dihydroxyoctanoic acid.

What is the SMILES notation for 3,3-Dihydroxyoctanoic acid?

The canonical SMILES for 3,3-Dihydroxyoctanoic acid is CCCCCC(O)(O)CC(=O)O.

What is the InChIKey of 3,3-Dihydroxyoctanoic acid?

The InChIKey is UBXLOVAEOOMXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-2-3-4-5-8(11,12)6-7(9)10/h11-12H,2-6H2,1H3,(H,9,10).

What are the key properties of 3,3-Dihydroxyoctanoic acid?

3,3-Dihydroxyoctanoic acid has a molecular weight of 176.21 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-Dihydroxyoctanoic acid is sourced from PubChem (CID 142784803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142784803 — identifiers, structure, computed properties (public domain)

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