3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H12O4 — CID 2919185

IUPAC3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC#CCOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C12H12O4/c1-2-5-16-12(15)10-8-4-3-7(6-8)9(10)11(13)14/h1,3-4,7-10H,5-6H2,(H,13,14)
InChIKeyMVLXYYBXGPWHBX-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.69
Rot. Bonds3

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

3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2919185) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2919185
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC#CCOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C12H12O4/c1-2-5-16-12(15)10-8-4-3-7(6-8)9(10)11(13)14/h1,3-4,7-10H,5-6H2,(H,13,14)
InChIKeyMVLXYYBXGPWHBX-UHFFFAOYSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2919185) is 3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C#CCOC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is MVLXYYBXGPWHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-5-16-12(15)10-8-4-3-7(6-8)9(10)11(13)14/h1,3-4,7-10H,5-6H2,(H,13,14).
What are the key properties of 3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2919185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).