3-hydroxyoctanoic acid

C16H32O6 — CID 159718411

IUPAC3-hydroxyoctanoic acid
SMILESCCCCCC(O)CC(=O)O.CCCCCC(O)CC(=O)O
InChIInChI=1S/2C8H16O3/c2*1-2-3-4-5-7(9)6-8(10)11/h2*7,9H,2-6H2,1H3,(H,10,11)
InChIKeyMZSLLZQNZYTGFO-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.80
Rot. Bonds12

About 3-hydroxyoctanoic acid

3-hydroxyoctanoic acid (PubChem CID 159718411) has the molecular formula C16H32O6 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-hydroxyoctanoic acid.

Molecular Properties

Compound Name3-hydroxyoctanoic acid
PubChem CID159718411
Molecular FormulaC16H32O6
Molecular Weight320.43 g/mol
Exact Mass320.22
IUPAC Name3-hydroxyoctanoic acid
SMILESCCCCCC(O)CC(=O)O.CCCCCC(O)CC(=O)O
InChIInChI=1S/2C8H16O3/c2*1-2-3-4-5-7(9)6-8(10)11/h2*7,9H,2-6H2,1H3,(H,10,11)
InChIKeyMZSLLZQNZYTGFO-UHFFFAOYSA-N
XLogP2.80
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
(3R,5R)-3,5-dihydroxydocosanoic acid
CID 102203188
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
(Z,3R)-3-hydroxytetradec-7-enoic acid
CID 24881363
(3R)-3,8-dihydroxytetradec-5-enoic acid
CID 57012260
3-hydroxybutanoic acid;3-hydroxydecanoic acid;3-hydroxydodecanoic acid;3-hydroxyheptanoic acid;3-hydroxyhexanoic acid;3-hydroxynonanoic acid;3-hydroxyoctanoic acid;3-hydroxypentanoic acid;3-hydroxyundecanoic acid
CID 173057054
3-hydroxyhexanoic acid;methane
CID 175209406
3,13-dihydroxytetradecanoic acid
CID 146242796
(5S)-5-hydroxydecan-3-one
CID 102362310
(3R,14R)-3,14-dihydroxypentadecanoic acid
CID 86289835
5-hydroxydecanoic acid
CID 161390265

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyoctanoic acid?
The IUPAC name of 3-hydroxyoctanoic acid (CID 159718411) is 3-hydroxyoctanoic acid.
What is the SMILES notation for 3-hydroxyoctanoic acid?
The canonical SMILES for 3-hydroxyoctanoic acid is CCCCCC(O)CC(=O)O.CCCCCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxyoctanoic acid?
The InChIKey is MZSLLZQNZYTGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16O3/c2*1-2-3-4-5-7(9)6-8(10)11/h2*7,9H,2-6H2,1H3,(H,10,11).
What are the key properties of 3-hydroxyoctanoic acid?
3-hydroxyoctanoic acid has a molecular weight of 320.43 g/mol, XLogP of 2.80, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyoctanoic acid is sourced from PubChem (CID 159718411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).