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

C11H14O11 — CID 88604028

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid
SMILESC/C(=C/C(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C5H6O4/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3(5(8)9)2-4(6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2H,1H3,(H,6,7)(H,8,9)/b;3-2-
InChIKeyDNSKQCQSHREVRW-AHNKWOMYSA-N
MW322.22 g/mol
LogP-1.15
Rot. Bonds7

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

2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid (PubChem CID 88604028) has the molecular formula C11H14O11 and a molecular weight of 322.22 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid
PubChem CID88604028
Molecular FormulaC11H14O11
Molecular Weight322.22 g/mol
Exact Mass322.05
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid
SMILESC/C(=C/C(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C5H6O4/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3(5(8)9)2-4(6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2H,1H3,(H,6,7)(H,8,9)/b;3-2-
InChIKeyDNSKQCQSHREVRW-AHNKWOMYSA-N
XLogP-1.15
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.22
LogP ≤ 5-1.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid (CID 88604028) is 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid is C/C(=C/C(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid?
The InChIKey is DNSKQCQSHREVRW-AHNKWOMYSA-N. The full InChI is InChI=1S/C6H8O7.C5H6O4/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3(5(8)9)2-4(6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2H,1H3,(H,6,7)(H,8,9)/b;3-2-.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid?
2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid has a molecular weight of 322.22 g/mol, XLogP of -1.15, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid is sourced from PubChem (CID 88604028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).