2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid

C19H30O20 — CID 158232718

IUPAC2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H8O7.C6H10O4.C4H6O6.C3H6O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-5(8)3-1-2-4-6(9)10;5-1(3(7)8)2(6)4(9)10;1-2(4)3(5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);1-2,5-6H,(H,7,8)(H,9,10);2,4H,1H3,(H,5,6)
InChIKeyGEORKHWYAPFTJS-UHFFFAOYSA-N
MW578.43 g/mol
LogP-3.20
Rot. Bonds14

About 2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid

2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid (PubChem CID 158232718) has the molecular formula C19H30O20 and a molecular weight of 578.43 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
PubChem CID158232718
Molecular FormulaC19H30O20
Molecular Weight578.43 g/mol
Exact Mass578.13
IUPAC Name2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H8O7.C6H10O4.C4H6O6.C3H6O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-5(8)3-1-2-4-6(9)10;5-1(3(7)8)2(6)4(9)10;1-2(4)3(5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);1-2,5-6H,(H,7,8)(H,9,10);2,4H,1H3,(H,5,6)
InChIKeyGEORKHWYAPFTJS-UHFFFAOYSA-N
XLogP-3.20
TPSA379.32 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.43
LogP ≤ 5-3.20
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 159855867
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173155699
potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173088581
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 174452959
azane;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173214936
calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid
CID 174494255
2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid
CID 162198171
butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid
CID 172699231
disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate
CID 172695414
(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87673208
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
2-hydroxy-2-methylbutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87931123

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid?
The IUPAC name of 2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid (CID 158232718) is 2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid is CC(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid?
The InChIKey is GEORKHWYAPFTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C6H10O4.C4H6O6.C3H6O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-5(8)3-1-2-4-6(9)10;5-1(3(7)8)2(6)4(9)10;1-2(4)3(5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);1-2,5-6H,(H,7,8)(H,9,10);2,4H,1H3,(H,5,6).
What are the key properties of 2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid?
2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid has a molecular weight of 578.43 g/mol, XLogP of -3.20, 14 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid is sourced from PubChem (CID 158232718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).