propyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate

C12H18O2 — CID 67039037

IUPACpropyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCCCOC(=O)C12C=CC(C1)C(C)C2
InChIInChI=1S/C12H18O2/c1-3-6-14-11(13)12-5-4-10(8-12)9(2)7-12/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyKONUKCFLLRLKLF-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds3

About propyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate

propyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate (PubChem CID 67039037) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is propyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate.

Molecular Properties

Compound Namepropyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate
PubChem CID67039037
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namepropyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCCCOC(=O)C12C=CC(C1)C(C)C2
InChIInChI=1S/C12H18O2/c1-3-6-14-11(13)12-5-4-10(8-12)9(2)7-12/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyKONUKCFLLRLKLF-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
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

oxolan-2-yl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 67039338
hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 141291673
dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 169410245
propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442863
dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate
CID 139750555
trans-propyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 93032108
dipropyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186874
dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232438
propyl 7-hydroxydispiro[2.0.24.13]heptane-7-carboxylate
CID 139428618
propyl 1-aminocycloheptane-1-carboxylate
CID 43248011
dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate
CID 139195886
propyl carbamate;dihydrochloride
CID 87576214

Frequently Asked Questions

What is the IUPAC name of propyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The IUPAC name of propyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate (CID 67039037) is propyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate.
What is the SMILES notation for propyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The canonical SMILES for propyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate is CCCOC(=O)C12C=CC(C1)C(C)C2.
What is the InChIKey of propyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The InChIKey is KONUKCFLLRLKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-6-14-11(13)12-5-4-10(8-12)9(2)7-12/h4-5,9-10H,3,6-8H2,1-2H3.
What are the key properties of propyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
propyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate is sourced from PubChem (CID 67039037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).