3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H16O5 — CID 20649972

IUPAC3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCOC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C12H16O5/c1-2-3-6-16-12(15)10-8-5-4-7(17-8)9(10)11(13)14/h4-5,7-10H,2-3,6H2,1H3,(H,13,14)
InChIKeyGEYDWFIIUZOIFY-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.98
Rot. Bonds5

About 3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 20649972) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID20649972
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCOC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C12H16O5/c1-2-3-6-16-12(15)10-8-5-4-7(17-8)9(10)11(13)14/h4-5,7-10H,2-3,6H2,1H3,(H,13,14)
InChIKeyGEYDWFIIUZOIFY-UHFFFAOYSA-N
XLogP0.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 20649972) is 3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCOC(=O)C1C2C=CC(O2)C1C(=O)O.
What is the InChIKey of 3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GEYDWFIIUZOIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-2-3-6-16-12(15)10-8-5-4-7(17-8)9(10)11(13)14/h4-5,7-10H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 20649972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).