ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate

C12H18O3 — CID 59613746

IUPACethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate
SMILESCCOC(=O)C12C=CC(OC)(CC1)CC2
InChIInChI=1S/C12H18O3/c1-3-15-10(13)11-4-7-12(14-2,8-5-11)9-6-11/h4,7H,3,5-6,8-9H2,1-2H3
InChIKeyLQDSSPCYXMBLOZ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds3

About ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate

ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate (PubChem CID 59613746) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate
PubChem CID59613746
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate
SMILESCCOC(=O)C12C=CC(OC)(CC1)CC2
InChIInChI=1S/C12H18O3/c1-3-15-10(13)11-4-7-12(14-2,8-5-11)9-6-11/h4,7H,3,5-6,8-9H2,1-2H3
InChIKeyLQDSSPCYXMBLOZ-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(benzylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 46831041
ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate
CID 59379789
diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate
CID 121001949
ethyl 1-[(1-ethoxycarbonylcyclopropyl)carbamoylamino]cyclopropane-1-carboxylate
CID 53399515
ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate
CID 100928348
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
diethyl cyclohex-2-ene-1,1-dicarboxylate
CID 10944145
diethyl 2-ethyl-3-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 155818776
ethyl 1-bromocyclobut-2-ene-1-carboxylate
CID 87711721
ethyl 2-hydroxy-1-methoxycyclopropane-1-carboxylate
CID 123166470
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate?
The IUPAC name of ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate (CID 59613746) is ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate?
The canonical SMILES for ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate is CCOC(=O)C12C=CC(OC)(CC1)CC2.
What is the InChIKey of ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate?
The InChIKey is LQDSSPCYXMBLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-15-10(13)11-4-7-12(14-2,8-5-11)9-6-11/h4,7H,3,5-6,8-9H2,1-2H3.
What are the key properties of ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate?
ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate is sourced from PubChem (CID 59613746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).