(3S)-3-hydroxyoctanoate

C8H15O3- — CID 86308677

IUPAC(3S)-3-hydroxyoctanoate
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)/p-1/t7-/m0/s1
InChIKeyNDPLAKGOSZHTPH-ZETCQYMHSA-M
MW159.20 g/mol
LogP0.07
Rot. Bonds6

About (3S)-3-hydroxyoctanoate

(3S)-3-hydroxyoctanoate (PubChem CID 86308677) has the molecular formula C8H15O3- and a molecular weight of 159.20 g/mol. Its IUPAC name is (3S)-3-hydroxyoctanoate.

Molecular Properties

Compound Name(3S)-3-hydroxyoctanoate
PubChem CID86308677
Molecular FormulaC8H15O3-
Molecular Weight159.20 g/mol
Exact Mass159.10
IUPAC Name(3S)-3-hydroxyoctanoate
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)/p-1/t7-/m0/s1
InChIKeyNDPLAKGOSZHTPH-ZETCQYMHSA-M
XLogP0.07
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.20
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 3-hydroxydodecanoate
CID 171061524
3-hydroxyoctanoic acid
CID 159718411
5-hydroxyoctadecanoate
CID 126456525
(5S)-5-hydroxydecan-3-one
CID 102362310
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
3-hydroxydecanedioate
CID 20848938
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
aluminum 12-hydroxyoctadecanoate
CID 21119248
sodium;dodecane-1,2-diol;acetate
CID 87531967
CID 71432168
CID 71432168
potassium 5-hydroxyhexadecanoate
CID 171774657

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxyoctanoate?
The IUPAC name of (3S)-3-hydroxyoctanoate (CID 86308677) is (3S)-3-hydroxyoctanoate.
What is the SMILES notation for (3S)-3-hydroxyoctanoate?
The canonical SMILES for (3S)-3-hydroxyoctanoate is CCCCC[C@H](O)CC(=O)[O-].
What is the InChIKey of (3S)-3-hydroxyoctanoate?
The InChIKey is NDPLAKGOSZHTPH-ZETCQYMHSA-M. 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)/p-1/t7-/m0/s1.
What are the key properties of (3S)-3-hydroxyoctanoate?
(3S)-3-hydroxyoctanoate has a molecular weight of 159.20 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxyoctanoate is sourced from PubChem (CID 86308677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).