2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate

C12H16O4 — CID 12548505

IUPAC2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OC)CC2C=CC1C2
InChIInChI=1S/C12H16O4/c1-3-16-11(14)12(10(13)15-2)7-8-4-5-9(12)6-8/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyJULFPKRQIFZDMV-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds3

About 2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate

2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate (PubChem CID 12548505) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
PubChem CID12548505
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OC)CC2C=CC1C2
InChIInChI=1S/C12H16O4/c1-3-16-11(14)12(10(13)15-2)7-8-4-5-9(12)6-8/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyJULFPKRQIFZDMV-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The IUPAC name of 2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate (CID 12548505) is 2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate.
What is the SMILES notation for 2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The canonical SMILES for 2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OC)CC2C=CC1C2.
What is the InChIKey of 2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The InChIKey is JULFPKRQIFZDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-16-11(14)12(10(13)15-2)7-8-4-5-9(12)6-8/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O'-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate is sourced from PubChem (CID 12548505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).