diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate

C17H26O4 — CID 164668649

IUPACdiethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCC2=CC(C)(C)C2C1
InChIInChI=1S/C17H26O4/c1-5-20-14(18)17(15(19)21-6-2)9-7-8-12-10-16(3,4)13(12)11-17/h10,13H,5-9,11H2,1-4H3
InChIKeyXKGPLIOQWFOJCT-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.26
Rot. Bonds4

About diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate

diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate (PubChem CID 164668649) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate
PubChem CID164668649
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namediethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCC2=CC(C)(C)C2C1
InChIInChI=1S/C17H26O4/c1-5-20-14(18)17(15(19)21-6-2)9-7-8-12-10-16(3,4)13(12)11-17/h10,13H,5-9,11H2,1-4H3
InChIKeyXKGPLIOQWFOJCT-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.26
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate?
The IUPAC name of diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate (CID 164668649) is diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate.
What is the SMILES notation for diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate?
The canonical SMILES for diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCCC2=CC(C)(C)C2C1.
What is the InChIKey of diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate?
The InChIKey is XKGPLIOQWFOJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-20-14(18)17(15(19)21-6-2)9-7-8-12-10-16(3,4)13(12)11-17/h10,13H,5-9,11H2,1-4H3.
What are the key properties of diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate?
diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate is sourced from PubChem (CID 164668649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).