2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one

C9H14O8 — CID 87075545

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one
SMILESCC(C)=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C3H6O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3(2)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H3
InChIKeyWWCDLXGTIXEJRY-UHFFFAOYSA-N
MW250.20 g/mol
LogP-0.65
Rot. Bonds5

About 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one

2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one (PubChem CID 87075545) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one
PubChem CID87075545
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one
SMILESCC(C)=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C3H6O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3(2)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H3
InChIKeyWWCDLXGTIXEJRY-UHFFFAOYSA-N
XLogP-0.65
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one (CID 87075545) is 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one is CC(C)=O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one?
The InChIKey is WWCDLXGTIXEJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C3H6O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3(2)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H3.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one?
2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one has a molecular weight of 250.20 g/mol, XLogP of -0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-one is sourced from PubChem (CID 87075545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).