3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H22O4 — CID 15508721

IUPAC3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C17H22O4/c18-16(19)14-11-3-4-12(7-11)15(14)17(20)21-8-13-6-9-1-2-10(13)5-9/h3-4,9-15H,1-2,5-8H2,(H,18,19)
InChIKeyDRDMTPGQTXREMA-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.49
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 15508721) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID15508721
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C17H22O4/c18-16(19)14-11-3-4-12(7-11)15(14)17(20)21-8-13-6-9-1-2-10(13)5-9/h3-4,9-15H,1-2,5-8H2,(H,18,19)
InChIKeyDRDMTPGQTXREMA-UHFFFAOYSA-N
XLogP2.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 15508721) is 3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)OCC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DRDMTPGQTXREMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c18-16(19)14-11-3-4-12(7-11)15(14)17(20)21-8-13-6-9-1-2-10(13)5-9/h3-4,9-15H,1-2,5-8H2,(H,18,19).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 15508721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).