(E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol

C13H20O14 — CID 86715998

IUPAC(E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
SMILESO=C(O)/C=C/C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.OCC(O)CO
InChIInChI=1S/C6H8O7.C4H4O4.C3H8O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;4-1-3(6)2-5/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);3-6H,1-2H2/b;2-1+;
InChIKeyKPMNZRVKVDFVSX-JITBQSAISA-N
MW400.29 g/mol
LogP-3.20
Rot. Bonds9

About (E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol

(E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol (PubChem CID 86715998) has the molecular formula C13H20O14 and a molecular weight of 400.29 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
PubChem CID86715998
Molecular FormulaC13H20O14
Molecular Weight400.29 g/mol
Exact Mass400.09
IUPAC Name(E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
SMILESO=C(O)/C=C/C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.OCC(O)CO
InChIInChI=1S/C6H8O7.C4H4O4.C3H8O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;4-1-3(6)2-5/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);3-6H,1-2H2/b;2-1+;
InChIKeyKPMNZRVKVDFVSX-JITBQSAISA-N
XLogP-3.20
TPSA267.42 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.29
LogP ≤ 5-3.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol?
The IUPAC name of (E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol (CID 86715998) is (E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol.
What is the SMILES notation for (E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol?
The canonical SMILES for (E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol is O=C(O)/C=C/C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.OCC(O)CO.
What is the InChIKey of (E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol?
The InChIKey is KPMNZRVKVDFVSX-JITBQSAISA-N. The full InChI is InChI=1S/C6H8O7.C4H4O4.C3H8O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;4-1-3(6)2-5/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);3-6H,1-2H2/b;2-1+;.
What are the key properties of (E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol?
(E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol has a molecular weight of 400.29 g/mol, XLogP of -3.20, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol is sourced from PubChem (CID 86715998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).