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

C15H20O7 — CID 175135755

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene
SMILESCc1cccc(C)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12.C6H8O7/c1-7-5-4-6-8(2)9(7)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyLTAGBUDIUXJLPL-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.36
Rot. Bonds5

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

2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene (PubChem CID 175135755) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene
PubChem CID175135755
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene
SMILESCc1cccc(C)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12.C6H8O7/c1-7-5-4-6-8(2)9(7)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyLTAGBUDIUXJLPL-UHFFFAOYSA-N
XLogP1.36
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(6E)-6,8-dimethyl-9-phenylnon-6-en-1-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 9931928
L-731128
CID 9889873
Phenylcitric acid
CID 129671147
Hydroxycinnamyl tartaric acid
CID 129845665
Cinnamylmalic acid
CID 166451178
4-Benzyl-4-hydroxy-2-ketoglutaric acid
CID 10171474
Triamino 1-(3-ethenylphenyl)-2-hydroxypropane-1,2,3-tricarboxylate
CID 57591748
2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid
CID 66643508
2-Hydroxypropane-1,2,3-tricarboxylic acid;3-phenylprop-2-enoic acid
CID 66643509
3-Benzyl-2-ethyl-2-hydroxysuccinic acid
CID 66648453
Benzene;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 67072471
2-Hydroxypropane-1,2,3-tricarboxylic acid;toluene
CID 67329431

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene (CID 175135755) is 2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene is Cc1cccc(C)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene?
The InChIKey is LTAGBUDIUXJLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C6H8O7/c1-7-5-4-6-8(2)9(7)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene?
2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene has a molecular weight of 312.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;1,2,3-trimethylbenzene is sourced from PubChem (CID 175135755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).