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

C18H22O4 — CID 68970231

IUPAC3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
SMILESCOc1cccc(C2C3C=CC(C3)C2CCC(=O)O)c1OC
InChIInChI=1S/C18H22O4/c1-21-15-5-3-4-14(18(15)22-2)17-12-7-6-11(10-12)13(17)8-9-16(19)20/h3-7,11-13,17H,8-10H2,1-2H3,(H,19,20)
InChIKeyIDLWLGZXDHLCBS-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.47
Rot. Bonds6

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

3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid (PubChem CID 68970231) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
PubChem CID68970231
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
SMILESCOc1cccc(C2C3C=CC(C3)C2CCC(=O)O)c1OC
InChIInChI=1S/C18H22O4/c1-21-15-5-3-4-14(18(15)22-2)17-12-7-6-11(10-12)13(17)8-9-16(19)20/h3-7,11-13,17H,8-10H2,1-2H3,(H,19,20)
InChIKeyIDLWLGZXDHLCBS-UHFFFAOYSA-N
XLogP3.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.47
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-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid?
The IUPAC name of 3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid (CID 68970231) is 3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid.
What is the SMILES notation for 3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid?
The canonical SMILES for 3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid is COc1cccc(C2C3C=CC(C3)C2CCC(=O)O)c1OC.
What is the InChIKey of 3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid?
The InChIKey is IDLWLGZXDHLCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-21-15-5-3-4-14(18(15)22-2)17-12-7-6-11(10-12)13(17)8-9-16(19)20/h3-7,11-13,17H,8-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid?
3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid has a molecular weight of 302.37 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid is sourced from PubChem (CID 68970231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).