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

C16H18O3 — CID 66898843

IUPAC2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESCOc1ccccc1C1C2C=CC(C2)C1CC(=O)O
InChIInChI=1S/C16H18O3/c1-19-14-5-3-2-4-12(14)16-11-7-6-10(8-11)13(16)9-15(17)18/h2-7,10-11,13,16H,8-9H2,1H3,(H,17,18)
InChIKeyKOTKWXNXFHXGSL-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.08
Rot. Bonds4

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

2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (PubChem CID 66898843) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
PubChem CID66898843
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESCOc1ccccc1C1C2C=CC(C2)C1CC(=O)O
InChIInChI=1S/C16H18O3/c1-19-14-5-3-2-4-12(14)16-11-7-6-10(8-11)13(16)9-15(17)18/h2-7,10-11,13,16H,8-9H2,1H3,(H,17,18)
InChIKeyKOTKWXNXFHXGSL-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The IUPAC name of 2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (CID 66898843) is 2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.
What is the SMILES notation for 2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The canonical SMILES for 2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is COc1ccccc1C1C2C=CC(C2)C1CC(=O)O.
What is the InChIKey of 2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The InChIKey is KOTKWXNXFHXGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-19-14-5-3-2-4-12(14)16-11-7-6-10(8-11)13(16)9-15(17)18/h2-7,10-11,13,16H,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid has a molecular weight of 258.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is sourced from PubChem (CID 66898843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).