diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate

C18H26O5 — CID 74350216

IUPACdiethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=C(C)C)C2CC1CCC2=O
InChIInChI=1S/C18H26O5/c1-5-22-16(20)18(17(21)23-6-2)10-14(11(3)4)13-9-12(18)7-8-15(13)19/h12-13H,5-10H2,1-4H3
InChIKeyYGAUNZLUZCHSLW-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.82
Rot. Bonds4

About diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate

diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate (PubChem CID 74350216) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate
PubChem CID74350216
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namediethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=C(C)C)C2CC1CCC2=O
InChIInChI=1S/C18H26O5/c1-5-22-16(20)18(17(21)23-6-2)10-14(11(3)4)13-9-12(18)7-8-15(13)19/h12-13H,5-10H2,1-4H3
InChIKeyYGAUNZLUZCHSLW-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-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 diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate?
The IUPAC name of diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate (CID 74350216) is diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(=C(C)C)C2CC1CCC2=O.
What is the InChIKey of diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate?
The InChIKey is YGAUNZLUZCHSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-5-22-16(20)18(17(21)23-6-2)10-14(11(3)4)13-9-12(18)7-8-15(13)19/h12-13H,5-10H2,1-4H3.
What are the key properties of diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate?
diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-oxo-4-propan-2-ylidenebicyclo[3.3.1]nonane-2,2-dicarboxylate is sourced from PubChem (CID 74350216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).