5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid

C15H26O10 — CID 130194319

IUPAC5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid
SMILESCC(O)COC(CC(=O)O)(C(=O)O)C(CC(C)O)(CC(C)O)C(=O)O
InChIInChI=1S/C15H26O10/c1-8(16)4-14(12(21)22,5-9(2)17)15(13(23)24,6-11(19)20)25-7-10(3)18/h8-10,16-18H,4-7H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyGCAJXQFIRZJYQZ-UHFFFAOYSA-N
MW366.36 g/mol
LogP-0.71
Rot. Bonds12

About 5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid

5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid (PubChem CID 130194319) has the molecular formula C15H26O10 and a molecular weight of 366.36 g/mol. Its IUPAC name is 5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid
PubChem CID130194319
Molecular FormulaC15H26O10
Molecular Weight366.36 g/mol
Exact Mass366.15
IUPAC Name5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid
SMILESCC(O)COC(CC(=O)O)(C(=O)O)C(CC(C)O)(CC(C)O)C(=O)O
InChIInChI=1S/C15H26O10/c1-8(16)4-14(12(21)22,5-9(2)17)15(13(23)24,6-11(19)20)25-7-10(3)18/h8-10,16-18H,4-7H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyGCAJXQFIRZJYQZ-UHFFFAOYSA-N
XLogP-0.71
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.36
LogP ≤ 5-0.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid
CID 89400372
2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid
CID 18458326
2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
CID 54562440
3-(2-hydroxypropoxy)-3-oxopropanoic acid
CID 58952816
2-(2-hydroxypropoxy)propyl hydrogen carbonate
CID 87304467
2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid
CID 87791388
ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175499793
5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid
CID 89052204
bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium
CID 173047546
3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid
CID 175043512
4-hydroxy-2-methyl-2-octadecoxypentanoic acid
CID 88607524
2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175806605

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid?
The IUPAC name of 5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid (CID 130194319) is 5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid?
The canonical SMILES for 5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid is CC(O)COC(CC(=O)O)(C(=O)O)C(CC(C)O)(CC(C)O)C(=O)O.
What is the InChIKey of 5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid?
The InChIKey is GCAJXQFIRZJYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O10/c1-8(16)4-14(12(21)22,5-9(2)17)15(13(23)24,6-11(19)20)25-7-10(3)18/h8-10,16-18H,4-7H2,1-3H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid?
5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid has a molecular weight of 366.36 g/mol, XLogP of -0.71, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 130194319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).