butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid

C17H24O21 — CID 172699231

IUPACbutanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=C(O)CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C6H8O7.C4H6O6.C4H6O4.C3H4O4/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;4-2(5)1-3(6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7)
InChIKeyCSUJTYVJCQHMHU-UHFFFAOYSA-N
MW564.36 g/mol
LogP-3.89
Rot. Bonds13

About butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid

butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid (PubChem CID 172699231) has the molecular formula C17H24O21 and a molecular weight of 564.36 g/mol. Its IUPAC name is butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid.

Molecular Properties

Compound Namebutanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid
PubChem CID172699231
Molecular FormulaC17H24O21
Molecular Weight564.36 g/mol
Exact Mass564.08
IUPAC Namebutanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=C(O)CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C6H8O7.C4H6O6.C4H6O4.C3H4O4/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;4-2(5)1-3(6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7)
InChIKeyCSUJTYVJCQHMHU-UHFFFAOYSA-N
XLogP-3.89
TPSA396.39 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.36
LogP ≤ 5-3.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

azane;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173214936
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
carbonic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 159855867
(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87673208
2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 158232718
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid
CID 162128666
sodium;butanedioic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173061207
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173155699
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid?
The IUPAC name of butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid (CID 172699231) is butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid.
What is the SMILES notation for butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid?
The canonical SMILES for butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid is O=C(O)C(O)C(O)C(=O)O.O=C(O)CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid?
The InChIKey is CSUJTYVJCQHMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C4H6O6.C4H6O4.C3H4O4/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;4-2(5)1-3(6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7).
What are the key properties of butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid?
butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid has a molecular weight of 564.36 g/mol, XLogP of -3.89, 13 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid is sourced from PubChem (CID 172699231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).