3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H18O4 — CID 22172297

IUPAC3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H18O4/c1-2-3-6-17-13(16)11-9-5-4-8(7-9)10(11)12(14)15/h4-5,8-11H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyQGFPYAFSDKBVGL-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.85
Rot. Bonds5

About 3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 22172297) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID22172297
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H18O4/c1-2-3-6-17-13(16)11-9-5-4-8(7-9)10(11)12(14)15/h4-5,8-11H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyQGFPYAFSDKBVGL-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 22172297) is 3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCOC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QGFPYAFSDKBVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-3-6-17-13(16)11-9-5-4-8(7-9)10(11)12(14)15/h4-5,8-11H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 22172297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).