7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid

C7H8O3 — CID 18690630

IUPAC7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESO=C(O)C12C=CC(CC1)O2
InChIInChI=1S/C7H8O3/c8-6(9)7-3-1-5(10-7)2-4-7/h1,3,5H,2,4H2,(H,8,9)
InChIKeyQRIJZIMHQTZGIQ-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.56
Rot. Bonds1

About 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid

7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid (PubChem CID 18690630) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid
PubChem CID18690630
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESO=C(O)C12C=CC(CC1)O2
InChIInChI=1S/C7H8O3/c8-6(9)7-3-1-5(10-7)2-4-7/h1,3,5H,2,4H2,(H,8,9)
InChIKeyQRIJZIMHQTZGIQ-UHFFFAOYSA-N
XLogP0.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The IUPAC name of 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid (CID 18690630) is 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid.
What is the SMILES notation for 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The canonical SMILES for 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid is O=C(O)C12C=CC(CC1)O2.
What is the InChIKey of 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The InChIKey is QRIJZIMHQTZGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c8-6(9)7-3-1-5(10-7)2-4-7/h1,3,5H,2,4H2,(H,8,9).
What are the key properties of 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid has a molecular weight of 140.14 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid is sourced from PubChem (CID 18690630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).