diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate

C21H28O5 — CID 11501379

IUPACdiethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate
SMILESC=CC1=C(C)CCC(C(=O)OCC)(C(=O)OCC)C/C1=C1/COCC1=C
InChIInChI=1S/C21H28O5/c1-6-16-14(4)9-10-21(19(22)25-7-2,20(23)26-8-3)11-17(16)18-13-24-12-15(18)5/h6H,1,5,7-13H2,2-4H3/b18-17+
InChIKeyNPNNCHWBRSBFKJ-ISLYRVAYSA-N
MW360.45 g/mol
LogP3.67
Rot. Bonds5

About diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate

diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate (PubChem CID 11501379) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate
PubChem CID11501379
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namediethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate
SMILESC=CC1=C(C)CCC(C(=O)OCC)(C(=O)OCC)C/C1=C1/COCC1=C
InChIInChI=1S/C21H28O5/c1-6-16-14(4)9-10-21(19(22)25-7-2,20(23)26-8-3)11-17(16)18-13-24-12-15(18)5/h6H,1,5,7-13H2,2-4H3/b18-17+
InChIKeyNPNNCHWBRSBFKJ-ISLYRVAYSA-N
XLogP3.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-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 (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate?
The IUPAC name of diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate (CID 11501379) is diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate is C=CC1=C(C)CCC(C(=O)OCC)(C(=O)OCC)C/C1=C1/COCC1=C.
What is the InChIKey of diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate?
The InChIKey is NPNNCHWBRSBFKJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C21H28O5/c1-6-16-14(4)9-10-21(19(22)25-7-2,20(23)26-8-3)11-17(16)18-13-24-12-15(18)5/h6H,1,5,7-13H2,2-4H3/b18-17+.
What are the key properties of diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate?
diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z)-4-ethenyl-5-methyl-3-(4-methylideneoxolan-3-ylidene)cyclohept-4-ene-1,1-dicarboxylate is sourced from PubChem (CID 11501379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).