benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C15H14O13 — CID 155433309

IUPACbenzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.C6H8O7/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3H,(H,10,11)(H,12,13)(H,14,15);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDTOASJAGSWQJPD-UHFFFAOYSA-N
MW402.26 g/mol
LogP-0.47
Rot. Bonds8

About benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 155433309) has the molecular formula C15H14O13 and a molecular weight of 402.26 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID155433309
Molecular FormulaC15H14O13
Molecular Weight402.26 g/mol
Exact Mass402.04
IUPAC Namebenzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.C6H8O7/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3H,(H,10,11)(H,12,13)(H,14,15);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDTOASJAGSWQJPD-UHFFFAOYSA-N
XLogP-0.47
TPSA244.03 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.26
LogP ≤ 5-0.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
CID 173004565
CID 173004565
CID 24997986
CID 24997986
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326
2-hydroxypropane-1,2,3-tricarboxylic acid;rhodium(2+)
CID 10469750
carbonic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87148662
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
CID 6335619
CID 6335619
CID 87090686
CID 87090686
CID 170847227
CID 170847227

Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 155433309) is benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is DTOASJAGSWQJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.C6H8O7/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3H,(H,10,11)(H,12,13)(H,14,15);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 402.26 g/mol, XLogP of -0.47, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-tricarboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 155433309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).