(3S)-3-hydroxyoctanoic acid

C8H16O3 — CID 11367166

IUPAC(3S)-3-hydroxyoctanoic acid
SMILESCCCCC[C@H](O)CC(=O)O
InChIInChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyNDPLAKGOSZHTPH-ZETCQYMHSA-N
MW160.21 g/mol
LogP1.40
Rot. Bonds6

About (3S)-3-hydroxyoctanoic acid

(3S)-3-hydroxyoctanoic acid (PubChem CID 11367166) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (3S)-3-hydroxyoctanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxyoctanoic acid
PubChem CID11367166
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(3S)-3-hydroxyoctanoic acid
SMILESCCCCC[C@H](O)CC(=O)O
InChIInChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyNDPLAKGOSZHTPH-ZETCQYMHSA-N
XLogP1.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxyoctanoic acid?
The IUPAC name of (3S)-3-hydroxyoctanoic acid (CID 11367166) is (3S)-3-hydroxyoctanoic acid.
What is the SMILES notation for (3S)-3-hydroxyoctanoic acid?
The canonical SMILES for (3S)-3-hydroxyoctanoic acid is CCCCC[C@H](O)CC(=O)O.
What is the InChIKey of (3S)-3-hydroxyoctanoic acid?
The InChIKey is NDPLAKGOSZHTPH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (3S)-3-hydroxyoctanoic acid?
(3S)-3-hydroxyoctanoic acid has a molecular weight of 160.21 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxyoctanoic acid is sourced from PubChem (CID 11367166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).