1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate

C12H20O3 — CID 59010854

IUPAC1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(C)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H20O3/c1-3-14-8(2)15-12(13)11-7-9-4-5-10(11)6-9/h8-11H,3-7H2,1-2H3
InChIKeyRARLJULMNOUNBL-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.35
Rot. Bonds4

About 1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate

1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59010854) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59010854
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(C)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H20O3/c1-3-14-8(2)15-12(13)11-7-9-4-5-10(11)6-9/h8-11H,3-7H2,1-2H3
InChIKeyRARLJULMNOUNBL-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate (CID 59010854) is 1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate is CCOC(C)OC(=O)C1CC2CCC1C2.
What is the InChIKey of 1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RARLJULMNOUNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-14-8(2)15-12(13)11-7-9-4-5-10(11)6-9/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate?
1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59010854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).