propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate

C21H22O2 — CID 172749695

IUPACpropan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc2ccccc2c1C1CC2C=CC1C2
InChIInChI=1S/C21H22O2/c1-13(2)23-21(22)18-10-9-15-5-3-4-6-17(15)20(18)19-12-14-7-8-16(19)11-14/h3-10,13-14,16,19H,11-12H2,1-2H3
InChIKeyKEWSOLFOHUMCQB-UHFFFAOYSA-N
MW306.41 g/mol
LogP5.08
Rot. Bonds3

About propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate

propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate (PubChem CID 172749695) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate
PubChem CID172749695
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Namepropan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc2ccccc2c1C1CC2C=CC1C2
InChIInChI=1S/C21H22O2/c1-13(2)23-21(22)18-10-9-15-5-3-4-6-17(15)20(18)19-12-14-7-8-16(19)11-14/h3-10,13-14,16,19H,11-12H2,1-2H3
InChIKeyKEWSOLFOHUMCQB-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
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 propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate?
The IUPAC name of propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate (CID 172749695) is propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate.
What is the SMILES notation for propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate?
The canonical SMILES for propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate is CC(C)OC(=O)c1ccc2ccccc2c1C1CC2C=CC1C2.
What is the InChIKey of propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate?
The InChIKey is KEWSOLFOHUMCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-13(2)23-21(22)18-10-9-15-5-3-4-6-17(15)20(18)19-12-14-7-8-16(19)11-14/h3-10,13-14,16,19H,11-12H2,1-2H3.
What are the key properties of propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate?
propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-2-carboxylate is sourced from PubChem (CID 172749695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).