3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

C11H14O4 — CID 67635750

IUPAC3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESCC(O)CC(=O)O.c1cc2ccc1CO2
InChIInChI=1S/C7H6O.C4H8O3/c1-3-7-4-2-6(1)5-8-7;1-3(5)2-4(6)7/h1-4H,5H2;3,5H,2H2,1H3,(H,6,7)
InChIKeyRRERNUHFGXSEHJ-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.42
Rot. Bonds2

About 3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (PubChem CID 67635750) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.

Molecular Properties

Compound Name3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
PubChem CID67635750
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESCC(O)CC(=O)O.c1cc2ccc1CO2
InChIInChI=1S/C7H6O.C4H8O3/c1-3-7-4-2-6(1)5-8-7;1-3(5)2-4(6)7/h1-4H,5H2;3,5H,2H2,1H3,(H,6,7)
InChIKeyRRERNUHFGXSEHJ-UHFFFAOYSA-N
XLogP1.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The IUPAC name of 3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (CID 67635750) is 3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.
What is the SMILES notation for 3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The canonical SMILES for 3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is CC(O)CC(=O)O.c1cc2ccc1CO2.
What is the InChIKey of 3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The InChIKey is RRERNUHFGXSEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C4H8O3/c1-3-7-4-2-6(1)5-8-7;1-3(5)2-4(6)7/h1-4H,5H2;3,5H,2H2,1H3,(H,6,7).
What are the key properties of 3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene has a molecular weight of 210.23 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is sourced from PubChem (CID 67635750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).