diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate

C16H22O4 — CID 101259783

IUPACdiethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1CC(C)=C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C16H22O4/c1-5-19-14(17)16(15(18)20-6-2)8-12-10(3)7-11(4)13(12)9-16/h12H,3,5-9H2,1-2,4H3
InChIKeyVUPMXCVCXUFJKJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.79
Rot. Bonds4

About diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate

diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 101259783) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
PubChem CID101259783
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namediethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1CC(C)=C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C16H22O4/c1-5-19-14(17)16(15(18)20-6-2)8-12-10(3)7-11(4)13(12)9-16/h12H,3,5-9H2,1-2,4H3
InChIKeyVUPMXCVCXUFJKJ-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.79
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 diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-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

Related Compounds

Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
Diethyl 6-fluoro-1,7-dimethylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 101505587
Diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate
CID 12023810
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
CID 15369601
Diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate
CID 135062912
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
Diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
CID 10539847
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263

Frequently Asked Questions

What is the IUPAC name of diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate (CID 101259783) is diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate is C=C1CC(C)=C2CC(C(=O)OCC)(C(=O)OCC)CC12.
What is the InChIKey of diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is VUPMXCVCXUFJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-19-14(17)16(15(18)20-6-2)8-12-10(3)7-11(4)13(12)9-16/h12H,3,5-9H2,1-2,4H3.
What are the key properties of diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 101259783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).