3-hydroxy-2-oxohexanoic acid

C6H10O4 — CID 15110558

IUPAC3-hydroxy-2-oxohexanoic acid
SMILESCCCC(O)C(=O)C(=O)O
InChIInChI=1S/C6H10O4/c1-2-3-4(7)5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)
InChIKeyFFNGFKBTYNQOOP-UHFFFAOYSA-N
MW146.14 g/mol
LogP-0.20
Rot. Bonds4

About 3-hydroxy-2-oxohexanoic acid

3-hydroxy-2-oxohexanoic acid (PubChem CID 15110558) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is 3-hydroxy-2-oxohexanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-oxohexanoic acid
PubChem CID15110558
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name3-hydroxy-2-oxohexanoic acid
SMILESCCCC(O)C(=O)C(=O)O
InChIInChI=1S/C6H10O4/c1-2-3-4(7)5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)
InChIKeyFFNGFKBTYNQOOP-UHFFFAOYSA-N
XLogP-0.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1,2,5-trihydroxyoctane-3,4-dione
CID 123622046
4,4-dideuterio-3-hydroxy-2-oxohexanoic acid
CID 172710843
4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
3-hydroxyhexan-2-one
CID 15525237
bis(butane-1,1-diol);oxalic acid
CID 158734382
(2S)-2-hydroxypentanethioic S-acid
CID 87513804
acetyl 3-hydroxy-2-oxohexanoate;alumane
CID 174378337
butane-1,1-diol;carbonic acid
CID 88634618
azane;2-hydroxypentanethioic S-acid
CID 173047921
hex-1-ene-2,3-diol
CID 87891998
4-hydroxy-2,2-dimethylheptan-3-one
CID 103453766
methyl 2-hydroxypentanoate
CID 543619

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-oxohexanoic acid?
The IUPAC name of 3-hydroxy-2-oxohexanoic acid (CID 15110558) is 3-hydroxy-2-oxohexanoic acid.
What is the SMILES notation for 3-hydroxy-2-oxohexanoic acid?
The canonical SMILES for 3-hydroxy-2-oxohexanoic acid is CCCC(O)C(=O)C(=O)O.
What is the InChIKey of 3-hydroxy-2-oxohexanoic acid?
The InChIKey is FFNGFKBTYNQOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-2-3-4(7)5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10).
What are the key properties of 3-hydroxy-2-oxohexanoic acid?
3-hydroxy-2-oxohexanoic acid has a molecular weight of 146.14 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-oxohexanoic acid is sourced from PubChem (CID 15110558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).