2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid

C20H20O3 — CID 68585279

IUPAC2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1ccc(COC2CC3C=CC2C3)c2ccccc12
InChIInChI=1S/C20H20O3/c21-20(22)11-14-7-8-16(18-4-2-1-3-17(14)18)12-23-19-10-13-5-6-15(19)9-13/h1-8,13,15,19H,9-12H2,(H,21,22)
InChIKeyZNPPCBZAINIUNB-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.95
Rot. Bonds5

About 2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid

2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid (PubChem CID 68585279) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid
PubChem CID68585279
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1ccc(COC2CC3C=CC2C3)c2ccccc12
InChIInChI=1S/C20H20O3/c21-20(22)11-14-7-8-16(18-4-2-1-3-17(14)18)12-23-19-10-13-5-6-15(19)9-13/h1-8,13,15,19H,9-12H2,(H,21,22)
InChIKeyZNPPCBZAINIUNB-UHFFFAOYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.95
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-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid (CID 68585279) is 2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid is O=C(O)Cc1ccc(COC2CC3C=CC2C3)c2ccccc12.
What is the InChIKey of 2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid?
The InChIKey is ZNPPCBZAINIUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c21-20(22)11-14-7-8-16(18-4-2-1-3-17(14)18)12-23-19-10-13-5-6-15(19)9-13/h1-8,13,15,19H,9-12H2,(H,21,22).
What are the key properties of 2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid?
2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid has a molecular weight of 308.38 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid is sourced from PubChem (CID 68585279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).