benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H18O2 — CID 139967702

IUPACbenzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)CC2C=CC1C2
InChIInChI=1S/C16H18O2/c1-16(10-13-7-8-14(16)9-13)15(17)18-11-12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3
InChIKeyKRLCTPFCDKKKPH-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.33
Rot. Bonds3

About benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139967702) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139967702
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Namebenzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)CC2C=CC1C2
InChIInChI=1S/C16H18O2/c1-16(10-13-7-8-14(16)9-13)15(17)18-11-12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3
InChIKeyKRLCTPFCDKKKPH-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23136028
benzyl (1R,2S,4R)-2-(4-methylphenyl)sulfinylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102518616
benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51346464
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 167796932
benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
CID 146647630
ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 93483976
(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11861323
benzyl 1-amino-2-ethylcyclopropane-1-carboxylate
CID 73121008
dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
CID 167239709
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate
CID 146204157

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139967702) is benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C(=O)OCc2ccccc2)CC2C=CC1C2.
What is the InChIKey of benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KRLCTPFCDKKKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-16(10-13-7-8-14(16)9-13)15(17)18-11-12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3.
What are the key properties of benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139967702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).