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

C13H16O7 — CID 67329431

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;toluene
SMILESCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H8.C6H8O7/c1-7-5-3-2-4-6-7;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-6H,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYKGKRQAPDAQFOC-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.75
Rot. Bonds5

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

2-hydroxypropane-1,2,3-tricarboxylic acid;toluene (PubChem CID 67329431) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;toluene.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;toluene
PubChem CID67329431
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;toluene
SMILESCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H8.C6H8O7/c1-7-5-3-2-4-6-7;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-6H,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYKGKRQAPDAQFOC-UHFFFAOYSA-N
XLogP0.75
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;toluene?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;toluene (CID 67329431) is 2-hydroxypropane-1,2,3-tricarboxylic acid;toluene.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;toluene?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;toluene is Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;toluene?
The InChIKey is YKGKRQAPDAQFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H8O7/c1-7-5-3-2-4-6-7;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-6H,1H3;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;toluene?
2-hydroxypropane-1,2,3-tricarboxylic acid;toluene has a molecular weight of 284.26 g/mol, XLogP of 0.75, 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;toluene is sourced from PubChem (CID 67329431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).