(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C14H18O17 — CID 87673208

IUPAC(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C4H6O6.C4H4O4/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyCVQKAVLIWAMUBG-KSBRXOFISA-N
MW458.28 g/mol
LogP-3.66
Rot. Bonds10

About (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 87673208) has the molecular formula C14H18O17 and a molecular weight of 458.28 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID87673208
Molecular FormulaC14H18O17
Molecular Weight458.28 g/mol
Exact Mass458.05
IUPAC Name(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C4H6O6.C4H4O4/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyCVQKAVLIWAMUBG-KSBRXOFISA-N
XLogP-3.66
TPSA321.79 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.28
LogP ≤ 5-3.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

azane;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173214936
2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid
CID 87673209
2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid
CID 162198171
disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate
CID 172695414
butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid
CID 172699231
carbonic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 159855867
2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 158232718
2-hydroxypropane-1,2,3-tricarboxylic acid;lanthanum(3+);trichloride
CID 161178023
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173155699
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 87673208) is (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)/C=C\C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CVQKAVLIWAMUBG-KSBRXOFISA-N. The full InChI is InChI=1S/C6H8O7.C4H6O6.C4H4O4/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 458.28 g/mol, XLogP of -3.66, 10 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87673208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).