3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid

C7H12O6 — CID 87313805

IUPAC3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid
SMILESO=C(O)CC(O)(CCO)CC(=O)O
InChIInChI=1S/C7H12O6/c8-2-1-7(13,3-5(9)10)4-6(11)12/h8,13H,1-4H2,(H,9,10)(H,11,12)
InChIKeyFXBYCEFPDYRXIM-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.95
Rot. Bonds6

About 3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid

3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid (PubChem CID 87313805) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid.

Molecular Properties

Compound Name3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid
PubChem CID87313805
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid
SMILESO=C(O)CC(O)(CCO)CC(=O)O
InChIInChI=1S/C7H12O6/c8-2-1-7(13,3-5(9)10)4-6(11)12/h8,13H,1-4H2,(H,9,10)(H,11,12)
InChIKeyFXBYCEFPDYRXIM-UHFFFAOYSA-N
XLogP-0.95
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dihydroxy-3-methylpentanoic acid;ethene
CID 174870453
acetic acid;3,5-dihydroxy-3-methylpentanoic acid
CID 175134746
3-ethyl-3-hydroxypentanoic acid
CID 11513768
3-(2-hydroxyethyl)pentane-1,3,5-triol;phosphane
CID 146422002
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
benzene;3-hydroxy-3-methylbutanoic acid
CID 67584950
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 175537707
3,3-bis(hydroxymethyl)pentanedioic acid
CID 19985419
2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid
CID 91574857
3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid
CID 70477145
azane;2-hydroxyacetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 174959372
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid?
The IUPAC name of 3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid (CID 87313805) is 3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid.
What is the SMILES notation for 3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid?
The canonical SMILES for 3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid is O=C(O)CC(O)(CCO)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid?
The InChIKey is FXBYCEFPDYRXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6/c8-2-1-7(13,3-5(9)10)4-6(11)12/h8,13H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of 3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid?
3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid has a molecular weight of 192.17 g/mol, XLogP of -0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid is sourced from PubChem (CID 87313805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).