but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid

C12H14O15 — CID 158076628

IUPACbut-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C=CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C4H4O4.C2H2O4/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;3-1(4)2(5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);(H,3,4)(H,5,6)
InChIKeyFMLJOWZUAFFPBQ-UHFFFAOYSA-N
MW398.23 g/mol
LogP-2.38
Rot. Bonds7

About but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid

but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid (PubChem CID 158076628) has the molecular formula C12H14O15 and a molecular weight of 398.23 g/mol. Its IUPAC name is but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid.

Molecular Properties

Compound Namebut-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid
PubChem CID158076628
Molecular FormulaC12H14O15
Molecular Weight398.23 g/mol
Exact Mass398.03
IUPAC Namebut-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C=CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C4H4O4.C2H2O4/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;3-1(4)2(5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);(H,3,4)(H,5,6)
InChIKeyFMLJOWZUAFFPBQ-UHFFFAOYSA-N
XLogP-2.38
TPSA281.33 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.23
LogP ≤ 5-2.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid?
The IUPAC name of but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid (CID 158076628) is but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid.
What is the SMILES notation for but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid?
The canonical SMILES for but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid is O=C(O)C(=O)O.O=C(O)C=CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid?
The InChIKey is FMLJOWZUAFFPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C4H4O4.C2H2O4/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;3-1(4)2(5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);(H,3,4)(H,5,6).
What are the key properties of but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid?
but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid has a molecular weight of 398.23 g/mol, XLogP of -2.38, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid is sourced from PubChem (CID 158076628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).