2,4-dihydroxypentanal;3-oxobutanoic acid

C9H16O6 — CID 170430094

IUPAC2,4-dihydroxypentanal;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CC(O)CC(O)C=O
InChIInChI=1S/C5H10O3.C4H6O3/c1-4(7)2-5(8)3-6;1-3(5)2-4(6)7/h3-5,7-8H,2H2,1H3;2H2,1H3,(H,6,7)
InChIKeyPCUWZUFELAKVPB-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.63
Rot. Bonds5

About 2,4-dihydroxypentanal;3-oxobutanoic acid

2,4-dihydroxypentanal;3-oxobutanoic acid (PubChem CID 170430094) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2,4-dihydroxypentanal;3-oxobutanoic acid.

Molecular Properties

Compound Name2,4-dihydroxypentanal;3-oxobutanoic acid
PubChem CID170430094
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name2,4-dihydroxypentanal;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CC(O)CC(O)C=O
InChIInChI=1S/C5H10O3.C4H6O3/c1-4(7)2-5(8)3-6;1-3(5)2-4(6)7/h3-5,7-8H,2H2,1H3;2H2,1H3,(H,6,7)
InChIKeyPCUWZUFELAKVPB-UHFFFAOYSA-N
XLogP-0.63
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(butan-2-ol);3-oxobutanoic acid
CID 87251027
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
3-oxobutanoic acid
CID 96
nickel;3-oxobutanoic acid
CID 54611990
2-(3-oxobutanoyl)propanedial
CID 57284293
ethene;3-oxobutanoic acid
CID 160700842
4-methyl-3,5-dioxopentanoic acid
CID 57040126
ethenol;3-oxobutanoic acid
CID 87303365
3-oxobutanoic acid;propan-2-yl acetate
CID 160874016
calcium;3-oxobutanoic acid;carbonate
CID 175960465
iron;2-methylpropane;3-oxobutanoic acid
CID 161333798
chloroethane;3-oxobutanoic acid
CID 174461948

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxypentanal;3-oxobutanoic acid?
The IUPAC name of 2,4-dihydroxypentanal;3-oxobutanoic acid (CID 170430094) is 2,4-dihydroxypentanal;3-oxobutanoic acid.
What is the SMILES notation for 2,4-dihydroxypentanal;3-oxobutanoic acid?
The canonical SMILES for 2,4-dihydroxypentanal;3-oxobutanoic acid is CC(=O)CC(=O)O.CC(O)CC(O)C=O.
What is the InChIKey of 2,4-dihydroxypentanal;3-oxobutanoic acid?
The InChIKey is PCUWZUFELAKVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.C4H6O3/c1-4(7)2-5(8)3-6;1-3(5)2-4(6)7/h3-5,7-8H,2H2,1H3;2H2,1H3,(H,6,7).
What are the key properties of 2,4-dihydroxypentanal;3-oxobutanoic acid?
2,4-dihydroxypentanal;3-oxobutanoic acid has a molecular weight of 220.22 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxypentanal;3-oxobutanoic acid is sourced from PubChem (CID 170430094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).