2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid

C8H14O5 — CID 91331906

IUPAC2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid
SMILESCC(O)C(C(=O)O)C1COCCO1
InChIInChI=1S/C8H14O5/c1-5(9)7(8(10)11)6-4-12-2-3-13-6/h5-7,9H,2-4H2,1H3,(H,10,11)
InChIKeyWEXVELDAHFQOSF-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.52
Rot. Bonds3

About 2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid

2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid (PubChem CID 91331906) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid
PubChem CID91331906
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid
SMILESCC(O)C(C(=O)O)C1COCCO1
InChIInChI=1S/C8H14O5/c1-5(9)7(8(10)11)6-4-12-2-3-13-6/h5-7,9H,2-4H2,1H3,(H,10,11)
InChIKeyWEXVELDAHFQOSF-UHFFFAOYSA-N
XLogP-0.52
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

rac-methyl (3R,5S)-5-hydroxyoxane-3-carboxylate
CID 69124467
2-{5,8-Dioxaspiro[3.5]nonan-7-yl}acetic acid
CID 155977930
2-(5,8-Dioxaspiro(3.5)nonan-6-yl)acetic acid
CID 165747047
2-(1,4-Dioxan-2-yl)butanoic acid
CID 57136858
Methyl 5-hydroxyoxane-3-carboxylate
CID 57452017
Ethyl 2-(1,4-dioxan-2-yl)-3-oxobutanoate
CID 134858163
ethyl (2R,3R)-2-(hydroxymethyl)oxolane-3-carboxylate
CID 135077518
Methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate
CID 84801586
Butanoic acid, 2-ethyl-3-hydroxy-4-(1,1-dimethylethoxy)-, methyl ester
CID 546409
3-Ethoxycarbonyl-5-hydroxytetrahydropyran-2-one
CID 560008
2-(1,4-Dioxan-2-yl)butanedioic acid
CID 12246393
Ethyl 2-acetyl-3,4-dihydroxybutanoate
CID 17832479

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid?
The IUPAC name of 2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid (CID 91331906) is 2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid?
The canonical SMILES for 2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid is CC(O)C(C(=O)O)C1COCCO1.
What is the InChIKey of 2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid?
The InChIKey is WEXVELDAHFQOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-5(9)7(8(10)11)6-4-12-2-3-13-6/h5-7,9H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid?
2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid has a molecular weight of 190.19 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)-3-hydroxybutanoic acid is sourced from PubChem (CID 91331906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).