2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate

C6H15O12-3 — CID 22361291

IUPAC2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
SMILESO.O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H8O7.5H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5*1H2/p-3
InChIKeyLJBLJYQIGDHAMZ-UHFFFAOYSA-K
MW279.17 g/mol
LogP-9.38
Rot. Bonds5

About 2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate

2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate (PubChem CID 22361291) has the molecular formula C6H15O12-3 and a molecular weight of 279.17 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
PubChem CID22361291
Molecular FormulaC6H15O12-3
Molecular Weight279.17 g/mol
Exact Mass279.06
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
SMILESO.O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H8O7.5H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5*1H2/p-3
InChIKeyLJBLJYQIGDHAMZ-UHFFFAOYSA-K
XLogP-9.38
TPSA298.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 5-9.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(lead(2+));trihydrate
CID 2735068
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate
CID 86269183
2-hydroxypropane-1,2,3-tricarboxylate;nickel(3+);dihydrate
CID 160518842
bismuth;2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 175376328
trimagnesium;bis(2-hydroxypropane-1,2,3-tricarboxylate);heptahydrate
CID 172770656
trimagnesium;bis(2-hydroxypropane-1,2,3-tricarboxylate);nonahydrate
CID 53249332
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 23154181
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021
azane;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(zirconium(4+))
CID 173362553

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate (CID 22361291) is 2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate is O.O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate?
The InChIKey is LJBLJYQIGDHAMZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.5H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5*1H2/p-3.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate?
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate has a molecular weight of 279.17 g/mol, XLogP of -9.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate is sourced from PubChem (CID 22361291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).