2,4,5-trihydroxyheptanedioic acid

C7H12O7 — CID 167409175

IUPAC2,4,5-trihydroxyheptanedioic acid
SMILESO=C(O)CC(O)C(O)CC(O)C(=O)O
InChIInChI=1S/C7H12O7/c8-3(1-5(10)7(13)14)4(9)2-6(11)12/h3-5,8-10H,1-2H2,(H,11,12)(H,13,14)
InChIKeyIRURZPISRXAYCJ-UHFFFAOYSA-N
MW208.17 g/mol
LogP-1.98
Rot. Bonds6

About 2,4,5-trihydroxyheptanedioic acid

2,4,5-trihydroxyheptanedioic acid (PubChem CID 167409175) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is 2,4,5-trihydroxyheptanedioic acid.

Molecular Properties

Compound Name2,4,5-trihydroxyheptanedioic acid
PubChem CID167409175
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Name2,4,5-trihydroxyheptanedioic acid
SMILESO=C(O)CC(O)C(O)CC(O)C(=O)O
InChIInChI=1S/C7H12O7/c8-3(1-5(10)7(13)14)4(9)2-6(11)12/h3-5,8-10H,1-2H2,(H,11,12)(H,13,14)
InChIKeyIRURZPISRXAYCJ-UHFFFAOYSA-N
XLogP-1.98
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-1.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2,4,5-trihydroxyheptanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxybutane-1,2,4-tricarboxylic acid
CID 54238219
2,3,5-trihydroxyhexanedioic acid
CID 1737
cobalt;2-hydroxybutanedioic acid
CID 87544145
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
2-hydroxybutanedioic acid;iron
CID 174146167
2-hydroxybutanedioic acid;hydrate;hydrochloride
CID 172717640
azane;bismuthane;2-hydroxybutanedioic acid
CID 173447177
phosphoric acid;(2R,4R,5R)-2,4,5,6-tetrahydroxyhexanoic acid
CID 87191491
3-hydroxypropane-1,1,3-tricarboxylic acid
CID 150529276
boric acid;bis(2-hydroxybutanedioic acid)
CID 175869930
2,3,4-trihydroxyhexanedioic acid
CID 19899983
acetic acid;copper;2-hydroxybutanedioic acid
CID 175107089

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trihydroxyheptanedioic acid?
The IUPAC name of 2,4,5-trihydroxyheptanedioic acid (CID 167409175) is 2,4,5-trihydroxyheptanedioic acid.
What is the SMILES notation for 2,4,5-trihydroxyheptanedioic acid?
The canonical SMILES for 2,4,5-trihydroxyheptanedioic acid is O=C(O)CC(O)C(O)CC(O)C(=O)O.
What is the InChIKey of 2,4,5-trihydroxyheptanedioic acid?
The InChIKey is IRURZPISRXAYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O7/c8-3(1-5(10)7(13)14)4(9)2-6(11)12/h3-5,8-10H,1-2H2,(H,11,12)(H,13,14).
What are the key properties of 2,4,5-trihydroxyheptanedioic acid?
2,4,5-trihydroxyheptanedioic acid has a molecular weight of 208.17 g/mol, XLogP of -1.98, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trihydroxyheptanedioic acid is sourced from PubChem (CID 167409175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).