1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H22O2 — CID 18183694

IUPAC1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C23C=CC(CC2C(=O)O)C3)CC2CCC1C2
InChIInChI=1S/C16H22O2/c1-15(8-10-2-3-12(15)6-10)16-5-4-11(9-16)7-13(16)14(17)18/h4-5,10-13H,2-3,6-9H2,1H3,(H,17,18)
InChIKeyGAGJLHFTELIRAH-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.48
Rot. Bonds2

About 1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 18183694) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID18183694
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C23C=CC(CC2C(=O)O)C3)CC2CCC1C2
InChIInChI=1S/C16H22O2/c1-15(8-10-2-3-12(15)6-10)16-5-4-11(9-16)7-13(16)14(17)18/h4-5,10-13H,2-3,6-9H2,1H3,(H,17,18)
InChIKeyGAGJLHFTELIRAH-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 18183694) is 1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1(C23C=CC(CC2C(=O)O)C3)CC2CCC1C2.
What is the InChIKey of 1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GAGJLHFTELIRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-15(8-10-2-3-12(15)6-10)16-5-4-11(9-16)7-13(16)14(17)18/h4-5,10-13H,2-3,6-9H2,1H3,(H,17,18).
What are the key properties of 1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 246.35 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 18183694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).