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

C13H20O3 — CID 22023886

IUPAC1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(C)OC(=O)C1(C)CC2C=CC1C2
InChIInChI=1S/C13H20O3/c1-4-15-9(2)16-12(14)13(3)8-10-5-6-11(13)7-10/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyIZVOHHCBDMMKEP-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.51
Rot. Bonds4

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

1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22023886) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22023886
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(C)OC(=O)C1(C)CC2C=CC1C2
InChIInChI=1S/C13H20O3/c1-4-15-9(2)16-12(14)13(3)8-10-5-6-11(13)7-10/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyIZVOHHCBDMMKEP-UHFFFAOYSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22023886) is 1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(C)OC(=O)C1(C)CC2C=CC1C2.
What is the InChIKey of 1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is IZVOHHCBDMMKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-15-9(2)16-12(14)13(3)8-10-5-6-11(13)7-10/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of 1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22023886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).