2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H18O3 — CID 22620656

IUPAC2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H18O3/c1-2-14-5-6-15-12(13)11-8-9-3-4-10(11)7-9/h3-4,9-11H,2,5-8H2,1H3
InChIKeyNNCLXDFOVCATLM-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.78
Rot. Bonds5

About 2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22620656) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22620656
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H18O3/c1-2-14-5-6-15-12(13)11-8-9-3-4-10(11)7-9/h3-4,9-11H,2,5-8H2,1H3
InChIKeyNNCLXDFOVCATLM-UHFFFAOYSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
Dimethyl carbate
CID 10921747
Dimethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 38295
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Bicyclo(2.2.1)hept-5-ene-2-methanol, 2-acetate
CID 239427
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
CID 15607334
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 1-methylcyclopentyl ester
CID 21960938
3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
CID 262983

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22620656) is 2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOCCOC(=O)C1CC2C=CC1C2.
What is the InChIKey of 2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NNCLXDFOVCATLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-14-5-6-15-12(13)11-8-9-3-4-10(11)7-9/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of 2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22620656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).