2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid

C7H14O5 — CID 20669294

IUPAC2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid
SMILESCCC(C(=O)O)C(O)(CO)CO
InChIInChI=1S/C7H14O5/c1-2-5(6(10)11)7(12,3-8)4-9/h5,8-9,12H,2-4H2,1H3,(H,10,11)
InChIKeyHHWQDPWRECBXKW-UHFFFAOYSA-N
MW178.18 g/mol
LogP-1.19
Rot. Bonds5

About 2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid

2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid (PubChem CID 20669294) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid.

Molecular Properties

Compound Name2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid
PubChem CID20669294
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid
SMILESCCC(C(=O)O)C(O)(CO)CO
InChIInChI=1S/C7H14O5/c1-2-5(6(10)11)7(12,3-8)4-9/h5,8-9,12H,2-4H2,1H3,(H,10,11)
InChIKeyHHWQDPWRECBXKW-UHFFFAOYSA-N
XLogP-1.19
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-diethyl-3-hydroxyheptanoic acid
CID 57207381
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-ethyl-3-hydroxy-3,4-dimethylpentanoic acid
CID 62487077
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
3,3-dichloro-2-ethyl-5-hydroxypentanoic acid
CID 87745936
3-cyano-2-ethyl-3-hydroxybutanoic acid
CID 174847325
3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid
CID 175015418
2-(1,2-dihydroxypropan-2-yl)hexadecanoic acid
CID 137365006
3-ethyl-3-hydroxy-2,5-dimethylheptanoic acid
CID 62398612
potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate
CID 160908994
hexane-1,1,1,2,2,3,3,4-octacarboxylic acid
CID 175780179
2-ethyl-3-(4-fluorophenyl)-3-hydroxybutanoic acid
CID 62398213

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid?
The IUPAC name of 2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid (CID 20669294) is 2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid.
What is the SMILES notation for 2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid?
The canonical SMILES for 2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid is CCC(C(=O)O)C(O)(CO)CO.
What is the InChIKey of 2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid?
The InChIKey is HHWQDPWRECBXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c1-2-5(6(10)11)7(12,3-8)4-9/h5,8-9,12H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid?
2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid has a molecular weight of 178.18 g/mol, XLogP of -1.19, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid is sourced from PubChem (CID 20669294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).