bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

C17H22O4 — CID 67376229

IUPACbicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=CC2CCC1C2.O=C(O)C1=CC2CCC1C2
InChIInChI=1S/C9H12O2.C8H10O2/c1-11-9(10)8-5-6-2-3-7(8)4-6;9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,2-4H2,1H3;4-6H,1-3H2,(H,9,10)
InChIKeyPFYPQCYZYFPESC-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.94
Rot. Bonds2

About bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 67376229) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID67376229
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namebicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=CC2CCC1C2.O=C(O)C1=CC2CCC1C2
InChIInChI=1S/C9H12O2.C8H10O2/c1-11-9(10)8-5-6-2-3-7(8)4-6;9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,2-4H2,1H3;4-6H,1-3H2,(H,9,10)
InChIKeyPFYPQCYZYFPESC-UHFFFAOYSA-N
XLogP2.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 67376229) is bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is COC(=O)C1=CC2CCC1C2.O=C(O)C1=CC2CCC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is PFYPQCYZYFPESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C8H10O2/c1-11-9(10)8-5-6-2-3-7(8)4-6;9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,2-4H2,1H3;4-6H,1-3H2,(H,9,10).
What are the key properties of bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 67376229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).