2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid

C12H14O13 — CID 18364615

IUPAC2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(O)C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H14O13/c13-5(14)1-4(9(20)21)8(19)10(22)25-12(11(23)24,2-6(15)16)3-7(17)18/h4,8,19H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21)(H,23,24)
InChIKeyXIOHVNOSJIIXRK-UHFFFAOYSA-N
MW366.23 g/mol
LogP-2.16
Rot. Bonds11

About 2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid

2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid (PubChem CID 18364615) has the molecular formula C12H14O13 and a molecular weight of 366.23 g/mol. Its IUPAC name is 2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid
PubChem CID18364615
Molecular FormulaC12H14O13
Molecular Weight366.23 g/mol
Exact Mass366.04
IUPAC Name2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(O)C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H14O13/c13-5(14)1-4(9(20)21)8(19)10(22)25-12(11(23)24,2-6(15)16)3-7(17)18/h4,8,19H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21)(H,23,24)
InChIKeyXIOHVNOSJIIXRK-UHFFFAOYSA-N
XLogP-2.16
TPSA233.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.23
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid (CID 18364615) is 2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(C(=O)O)C(O)C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is XIOHVNOSJIIXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O13/c13-5(14)1-4(9(20)21)8(19)10(22)25-12(11(23)24,2-6(15)16)3-7(17)18/h4,8,19H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21)(H,23,24).
What are the key properties of 2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid?
2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 366.23 g/mol, XLogP of -2.16, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dicarboxy-2-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 18364615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).