3,3-dihydroxyoctanoic acid

C8H16O4 — CID 142784803

IUPAC3,3-dihydroxyoctanoic acid
SMILESCCCCCC(O)(O)CC(=O)O
InChIInChI=1S/C8H16O4/c1-2-3-4-5-8(11,12)6-7(9)10/h11-12H,2-6H2,1H3,(H,9,10)
InChIKeyUBXLOVAEOOMXSN-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.72
Rot. Bonds6

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 Name3,3-dihydroxyoctanoic acid
PubChem CID142784803
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3,3-dihydroxyoctanoic acid
SMILESCCCCCC(O)(O)CC(=O)O
InChIInChI=1S/C8H16O4/c1-2-3-4-5-8(11,12)6-7(9)10/h11-12H,2-6H2,1H3,(H,9,10)
InChIKeyUBXLOVAEOOMXSN-UHFFFAOYSA-N
XLogP0.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyloctanoic acid
CID 20501381
3,3-di(tridecyl)pentanedioic acid
CID 141126442
3-tert-butyl-3-hydroxydecanoic acid
CID 154176683
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
3,3-dimethylnonanoic acid
CID 5282685
3-fluoro-3-pentyloctanoic acid
CID 177137952
docosane-10,10-diol
CID 20528880
2,2-di(pentadecyl)butanedioic acid
CID 88541002
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid
CID 174525502
2,2-dioctylbutanedioic acid;sulfane
CID 174869695
octane-3,3-diol
CID 157318438

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).