4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

C11H16O6 — CID 70017056

IUPAC4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESO=C(O)C1OC2C=CC1C2.O=C(O)CCCO
InChIInChI=1S/C7H8O3.C4H8O3/c8-7(9)6-4-1-2-5(3-4)10-6;5-3-1-2-4(6)7/h1-2,4-6H,3H2,(H,8,9);5H,1-3H2,(H,6,7)
InChIKeyCNJQGDCGCPUOPS-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.26
Rot. Bonds4

About 4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (PubChem CID 70017056) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
PubChem CID70017056
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESO=C(O)C1OC2C=CC1C2.O=C(O)CCCO
InChIInChI=1S/C7H8O3.C4H8O3/c8-7(9)6-4-1-2-5(3-4)10-6;5-3-1-2-4(6)7/h1-2,4-6H,3H2,(H,8,9);5H,1-3H2,(H,6,7)
InChIKeyCNJQGDCGCPUOPS-UHFFFAOYSA-N
XLogP0.26
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The IUPAC name of 4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (CID 70017056) is 4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.
What is the SMILES notation for 4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The canonical SMILES for 4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is O=C(O)C1OC2C=CC1C2.O=C(O)CCCO.
What is the InChIKey of 4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The InChIKey is CNJQGDCGCPUOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3.C4H8O3/c8-7(9)6-4-1-2-5(3-4)10-6;5-3-1-2-4(6)7/h1-2,4-6H,3H2,(H,8,9);5H,1-3H2,(H,6,7).
What are the key properties of 4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid has a molecular weight of 244.24 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutanoic acid;2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is sourced from PubChem (CID 70017056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).