3-hydroxypentane-1,2,3-tricarboxylic acid

C8H12O7 — CID 19799958

IUPAC3-hydroxypentane-1,2,3-tricarboxylic acid
SMILESCCC(O)(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O7/c1-2-8(15,7(13)14)4(6(11)12)3-5(9)10/h4,15H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyZYCNSLDQMXJHRG-UHFFFAOYSA-N
MW220.18 g/mol
LogP-0.61
Rot. Bonds6

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

3-hydroxypentane-1,2,3-tricarboxylic acid (PubChem CID 19799958) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is 3-hydroxypentane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-hydroxypentane-1,2,3-tricarboxylic acid
PubChem CID19799958
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name3-hydroxypentane-1,2,3-tricarboxylic acid
SMILESCCC(O)(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O7/c1-2-8(15,7(13)14)4(6(11)12)3-5(9)10/h4,15H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyZYCNSLDQMXJHRG-UHFFFAOYSA-N
XLogP-0.61
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
1-methylpropane-1,1,2,3-tetracarboxylic acid
CID 101279085
sodium;hydride;3-hydroxybutane-1,2,3-tricarboxylic acid
CID 175068957
2,3-diethyl-2-hydroxypentanoic acid
CID 79303581
1-chloropropane-1,1,2,3-tetracarboxylic acid
CID 88740081
2-(2-methylpentan-2-yl)butanedioic acid
CID 121418792
3-phosphorosobutane-1,2,3-tricarboxylic acid
CID 174406294
1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid
CID 18534068
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2,3-dibutyl-2-hydroxybutanedioic acid
CID 18463835
3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid
CID 88891507
2-hydroxybutane-1,2,3-tricarboxylic acid
CID 160778826

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypentane-1,2,3-tricarboxylic acid?
The IUPAC name of 3-hydroxypentane-1,2,3-tricarboxylic acid (CID 19799958) is 3-hydroxypentane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3-hydroxypentane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-hydroxypentane-1,2,3-tricarboxylic acid is CCC(O)(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 3-hydroxypentane-1,2,3-tricarboxylic acid?
The InChIKey is ZYCNSLDQMXJHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7/c1-2-8(15,7(13)14)4(6(11)12)3-5(9)10/h4,15H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 3-hydroxypentane-1,2,3-tricarboxylic acid?
3-hydroxypentane-1,2,3-tricarboxylic acid has a molecular weight of 220.18 g/mol, XLogP of -0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypentane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 19799958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).