2-hydroxypropane-1,2,3-tricarboxylic acid;2-methylidenebutanedioic acid

C11H14O11 — CID 88838109

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;2-methylidenebutanedioic acid
SMILESC=C(CC(=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);1-2H2,(H,6,7)(H,8,9)
InChIKeySBBXPTFXLZEDSN-UHFFFAOYSA-N
MW322.22 g/mol
LogP-1.15
Rot. Bonds8

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methylidenebutanedioic acid

2-hydroxypropane-1,2,3-tricarboxylic acid;2-methylidenebutanedioic acid (PubChem CID 88838109) 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;2-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-methylidenebutanedioic acid
PubChem CID88838109
Molecular FormulaC11H14O11
Molecular Weight322.22 g/mol
Exact Mass322.05
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-methylidenebutanedioic acid
SMILESC=C(CC(=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);1-2H2,(H,6,7)(H,8,9)
InChIKeySBBXPTFXLZEDSN-UHFFFAOYSA-N
XLogP-1.15
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
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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Related Compounds

Methylencitronensaure
CID 23424484
2-Hydroxypropane-1,2,3-tricarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 87330059
2-Ethyl-2-hydroxy-3-methylidenebutanedioic acid
CID 21616730
Methacrylic Acid Citric Acid
CID 86587288
(Z)-2-hydroxypent-3-ene-1,2,3-tricarboxylic acid
CID 87148158
Hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87174997
Cyclobutene-1-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87502917
2-Hydroxypropane-1,2,3-tricarboxylic acid;prop-2-enoic acid
CID 87974313
2-Hydroxypropane-1,2,3-tricarboxylic acid;prop-2-enoic acid;hydrate
CID 88291628
2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-2-methylbut-2-enedioic acid
CID 88604028
2-[2-(3-Carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 88838111
3,4-Dihydroxy-3-(2-hydroxyprop-2-enyl)hexa-4,5-dienoic acid
CID 121461276

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methylidenebutanedioic acid?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methylidenebutanedioic acid (CID 88838109) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methylidenebutanedioic acid.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methylidenebutanedioic acid?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methylidenebutanedioic acid is C=C(CC(=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;2-methylidenebutanedioic acid?
The InChIKey is SBBXPTFXLZEDSN-UHFFFAOYSA-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);1-2H2,(H,6,7)(H,8,9).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methylidenebutanedioic acid?
2-hydroxypropane-1,2,3-tricarboxylic acid;2-methylidenebutanedioic acid has a molecular weight of 322.22 g/mol, XLogP of -1.15, 8 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;2-methylidenebutanedioic acid is sourced from PubChem (CID 88838109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).