1-hydroxypropane-1,2,3-tricarboxylate

C6H5O7-3 — CID 5460172

IUPAC1-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(C(=O)[O-])C(O)C(=O)[O-]
InChIInChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3
InChIKeyODBLHEXUDAPZAU-UHFFFAOYSA-K
MW189.10 g/mol
LogP-5.40
Rot. Bonds5

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

1-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 5460172) has the molecular formula C6H5O7-3 and a molecular weight of 189.10 g/mol. Its IUPAC name is 1-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-hydroxypropane-1,2,3-tricarboxylate
PubChem CID5460172
Molecular FormulaC6H5O7-3
Molecular Weight189.10 g/mol
Exact Mass189.01
IUPAC Name1-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(C(=O)[O-])C(O)C(=O)[O-]
InChIInChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3
InChIKeyODBLHEXUDAPZAU-UHFFFAOYSA-K
XLogP-5.40
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 5-5.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-hydroxypropane-1,2,3-tricarboxylate (CID 5460172) is 1-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-hydroxypropane-1,2,3-tricarboxylate is O=C([O-])CC(C(=O)[O-])C(O)C(=O)[O-].
What is the InChIKey of 1-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is ODBLHEXUDAPZAU-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3.
What are the key properties of 1-hydroxypropane-1,2,3-tricarboxylate?
1-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 189.10 g/mol, XLogP of -5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 5460172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).