7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid

C8H8O5 — CID 19824847

IUPAC7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1CC2C=CC1(C(=O)O)O2
InChIInChI=1S/C8H8O5/c9-6(10)5-3-4-1-2-8(5,13-4)7(11)12/h1-2,4-5H,3H2,(H,9,10)(H,11,12)
InChIKeyIDAVDDZKBXXXLB-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.13
Rot. Bonds2

About 7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid

7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid (PubChem CID 19824847) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid
PubChem CID19824847
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1CC2C=CC1(C(=O)O)O2
InChIInChI=1S/C8H8O5/c9-6(10)5-3-4-1-2-8(5,13-4)7(11)12/h1-2,4-5H,3H2,(H,9,10)(H,11,12)
InChIKeyIDAVDDZKBXXXLB-UHFFFAOYSA-N
XLogP-0.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-5-ene-1,2-dicarboxylic acid?
The IUPAC name of 7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid (CID 19824847) is 7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid?
The canonical SMILES for 7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid is O=C(O)C1CC2C=CC1(C(=O)O)O2.
What is the InChIKey of 7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid?
The InChIKey is IDAVDDZKBXXXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c9-6(10)5-3-4-1-2-8(5,13-4)7(11)12/h1-2,4-5H,3H2,(H,9,10)(H,11,12).
What are the key properties of 7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid?
7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 19824847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).