3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate

C12H18O4 — CID 22974777

IUPAC3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1C(=O)OC
InChIInChI=1S/C12H18O4/c1-3-16-12(14)10-8-5-4-7(6-8)9(10)11(13)15-2/h7-10H,3-6H2,1-2H3
InChIKeyZHVWMDKAQIUYNZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.38
Rot. Bonds3

About 3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 22974777) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID22974777
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1C(=O)OC
InChIInChI=1S/C12H18O4/c1-3-16-12(14)10-8-5-4-7(6-8)9(10)11(13)15-2/h7-10H,3-6H2,1-2H3
InChIKeyZHVWMDKAQIUYNZ-UHFFFAOYSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 22974777) is 3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)C1C2CCC(C2)C1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is ZHVWMDKAQIUYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-16-12(14)10-8-5-4-7(6-8)9(10)11(13)15-2/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-methyl bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 22974777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).