4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid

C12H18O12 — CID 91296645

IUPAC4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCCC(COC(=O)C(O)C(O)C(=O)O)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H18O12/c1-2-4(24-12(22)8(16)6(14)10(19)20)3-23-11(21)7(15)5(13)9(17)18/h4-8,13-16H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyVGPYCYXICBXSHF-UHFFFAOYSA-N
MW354.26 g/mol
LogP-3.54
Rot. Bonds10

About 4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid

4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 91296645) has the molecular formula C12H18O12 and a molecular weight of 354.26 g/mol. Its IUPAC name is 4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID91296645
Molecular FormulaC12H18O12
Molecular Weight354.26 g/mol
Exact Mass354.08
IUPAC Name4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCCC(COC(=O)C(O)C(O)C(=O)O)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H18O12/c1-2-4(24-12(22)8(16)6(14)10(19)20)3-23-11(21)7(15)5(13)9(17)18/h4-8,13-16H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyVGPYCYXICBXSHF-UHFFFAOYSA-N
XLogP-3.54
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.26
LogP ≤ 5-3.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid (CID 91296645) is 4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid is CCC(COC(=O)C(O)C(O)C(=O)O)OC(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is VGPYCYXICBXSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O12/c1-2-4(24-12(22)8(16)6(14)10(19)20)3-23-11(21)7(15)5(13)9(17)18/h4-8,13-16H,2-3H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid?
4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 354.26 g/mol, XLogP of -3.54, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 91296645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).