3-hydroxybutane-1,2,3-tricarboxylic acid

C7H10O7 — CID 513

IUPAC3-hydroxybutane-1,2,3-tricarboxylic acid
SMILESCC(O)(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyHHKPKXCSHMJWCF-UHFFFAOYSA-N
MW206.15 g/mol
LogP-1.00
Rot. Bonds5

About 3-hydroxybutane-1,2,3-tricarboxylic acid

3-hydroxybutane-1,2,3-tricarboxylic acid (PubChem CID 513) has the molecular formula C7H10O7 and a molecular weight of 206.15 g/mol. Its IUPAC name is 3-hydroxybutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-hydroxybutane-1,2,3-tricarboxylic acid
PubChem CID513
Molecular FormulaC7H10O7
Molecular Weight206.15 g/mol
Exact Mass206.04
IUPAC Name3-hydroxybutane-1,2,3-tricarboxylic acid
SMILESCC(O)(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyHHKPKXCSHMJWCF-UHFFFAOYSA-N
XLogP-1.00
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Citric Acid
CID 311
Trisodium citrate
CID 6224
Ferric citrate
CID 61300
Lithium Citrate
CID 13520
Tripotassium citrate
CID 13344
Citrate
CID 31348
Ferric Ammonium Citrate
CID 118984355
Manganese Citrate
CID 9937209
2-Methylcitric acid
CID 515
Tricalcium Citrate
CID 13136
Trimagnesium dicitrate
CID 6099959
Sodium Citrate Dihydrate
CID 71474

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutane-1,2,3-tricarboxylic acid?
The IUPAC name of 3-hydroxybutane-1,2,3-tricarboxylic acid (CID 513) is 3-hydroxybutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3-hydroxybutane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-hydroxybutane-1,2,3-tricarboxylic acid is CC(O)(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 3-hydroxybutane-1,2,3-tricarboxylic acid?
The InChIKey is HHKPKXCSHMJWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 3-hydroxybutane-1,2,3-tricarboxylic acid?
3-hydroxybutane-1,2,3-tricarboxylic acid has a molecular weight of 206.15 g/mol, XLogP of -1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).