(3S,4S)-3,4-dihydroxy-2-oxopentanal

C5H8O4 — CID 130737354

IUPAC(3S,4S)-3,4-dihydroxy-2-oxopentanal
SMILESC[C@H](O)[C@H](O)C(=O)C=O
InChIInChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h2-3,5,7,9H,1H3/t3-,5-/m0/s1
InChIKeyZZBJXAQVUZOHTB-UCORVYFPSA-N
MW132.11 g/mol
LogP-1.50
Rot. Bonds3

About (3S,4S)-3,4-dihydroxy-2-oxopentanal

(3S,4S)-3,4-dihydroxy-2-oxopentanal (PubChem CID 130737354) has the molecular formula C5H8O4 and a molecular weight of 132.11 g/mol. Its IUPAC name is (3S,4S)-3,4-dihydroxy-2-oxopentanal.

Molecular Properties

Compound Name(3S,4S)-3,4-dihydroxy-2-oxopentanal
PubChem CID130737354
Molecular FormulaC5H8O4
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Name(3S,4S)-3,4-dihydroxy-2-oxopentanal
SMILESC[C@H](O)[C@H](O)C(=O)C=O
InChIInChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h2-3,5,7,9H,1H3/t3-,5-/m0/s1
InChIKeyZZBJXAQVUZOHTB-UCORVYFPSA-N
XLogP-1.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dihydroxy-2-oxopentanal?
The IUPAC name of (3S,4S)-3,4-dihydroxy-2-oxopentanal (CID 130737354) is (3S,4S)-3,4-dihydroxy-2-oxopentanal.
What is the SMILES notation for (3S,4S)-3,4-dihydroxy-2-oxopentanal?
The canonical SMILES for (3S,4S)-3,4-dihydroxy-2-oxopentanal is C[C@H](O)[C@H](O)C(=O)C=O.
What is the InChIKey of (3S,4S)-3,4-dihydroxy-2-oxopentanal?
The InChIKey is ZZBJXAQVUZOHTB-UCORVYFPSA-N. The full InChI is InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h2-3,5,7,9H,1H3/t3-,5-/m0/s1.
What are the key properties of (3S,4S)-3,4-dihydroxy-2-oxopentanal?
(3S,4S)-3,4-dihydroxy-2-oxopentanal has a molecular weight of 132.11 g/mol, XLogP of -1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dihydroxy-2-oxopentanal is sourced from PubChem (CID 130737354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).