3-hydroxypropane-1,1,3-tricarboxylic acid

C6H8O7 — CID 150529276

IUPAC3-hydroxypropane-1,1,3-tricarboxylic acid
SMILESO=C(O)C(O)CC(C(=O)O)C(=O)O
InChIInChI=1S/C6H8O7/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3,7H,1H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyIDMLUQCZYLKXCO-UHFFFAOYSA-N
MW192.12 g/mol
LogP-1.39
Rot. Bonds5

About 3-hydroxypropane-1,1,3-tricarboxylic acid

3-hydroxypropane-1,1,3-tricarboxylic acid (PubChem CID 150529276) has the molecular formula C6H8O7 and a molecular weight of 192.12 g/mol. Its IUPAC name is 3-hydroxypropane-1,1,3-tricarboxylic acid.

Molecular Properties

Compound Name3-hydroxypropane-1,1,3-tricarboxylic acid
PubChem CID150529276
Molecular FormulaC6H8O7
Molecular Weight192.12 g/mol
Exact Mass192.03
IUPAC Name3-hydroxypropane-1,1,3-tricarboxylic acid
SMILESO=C(O)C(O)CC(C(=O)O)C(=O)O
InChIInChI=1S/C6H8O7/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3,7H,1H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyIDMLUQCZYLKXCO-UHFFFAOYSA-N
XLogP-1.39
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)
CID 156593906
(2R,4R)-2,5-dihydroxy-4-methylpentanoic acid
CID 141248339
CID 131873477
CID 131873477
CID 156591905
CID 156591905
(2R)-2-amino-4-hydroxypentanedioic acid
CID 59133640
2,3,5-trihydroxyhexanedioic acid
CID 1737
4-chloro-2-hydroxypentanoic acid
CID 20550476
(2S,4S)-5-amino-4-fluoro-2-hydroxypentanoic acid
CID 139667914
4-hydroxybutane-1,2,4-tricarboxylic acid
CID 54238219
2,4,5-trihydroxyheptanedioic acid
CID 167409175
2,3-dihydroxypropanoic acid
CID 175601105
phosphoric acid;2,4,5-trihydroxypentanoic acid
CID 175386641

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropane-1,1,3-tricarboxylic acid?
The IUPAC name of 3-hydroxypropane-1,1,3-tricarboxylic acid (CID 150529276) is 3-hydroxypropane-1,1,3-tricarboxylic acid.
What is the SMILES notation for 3-hydroxypropane-1,1,3-tricarboxylic acid?
The canonical SMILES for 3-hydroxypropane-1,1,3-tricarboxylic acid is O=C(O)C(O)CC(C(=O)O)C(=O)O.
What is the InChIKey of 3-hydroxypropane-1,1,3-tricarboxylic acid?
The InChIKey is IDMLUQCZYLKXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3,7H,1H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 3-hydroxypropane-1,1,3-tricarboxylic acid?
3-hydroxypropane-1,1,3-tricarboxylic acid has a molecular weight of 192.12 g/mol, XLogP of -1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropane-1,1,3-tricarboxylic acid is sourced from PubChem (CID 150529276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).