2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

C17H20O4 — CID 67143346

IUPAC2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESCOc1cc(OC)cc(C2C3C=CC(C3)C2CC(=O)O)c1
InChIInChI=1S/C17H20O4/c1-20-13-6-12(7-14(8-13)21-2)17-11-4-3-10(5-11)15(17)9-16(18)19/h3-4,6-8,10-11,15,17H,5,9H2,1-2H3,(H,18,19)
InChIKeyDDRRVCBQNJHNEP-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.08
Rot. Bonds5

About 2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (PubChem CID 67143346) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
PubChem CID67143346
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESCOc1cc(OC)cc(C2C3C=CC(C3)C2CC(=O)O)c1
InChIInChI=1S/C17H20O4/c1-20-13-6-12(7-14(8-13)21-2)17-11-4-3-10(5-11)15(17)9-16(18)19/h3-4,6-8,10-11,15,17H,5,9H2,1-2H3,(H,18,19)
InChIKeyDDRRVCBQNJHNEP-UHFFFAOYSA-N
XLogP3.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.08
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 2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The IUPAC name of 2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (CID 67143346) is 2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.
What is the SMILES notation for 2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The canonical SMILES for 2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is COc1cc(OC)cc(C2C3C=CC(C3)C2CC(=O)O)c1.
What is the InChIKey of 2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The InChIKey is DDRRVCBQNJHNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-20-13-6-12(7-14(8-13)21-2)17-11-4-3-10(5-11)15(17)9-16(18)19/h3-4,6-8,10-11,15,17H,5,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid has a molecular weight of 288.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is sourced from PubChem (CID 67143346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).