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

C15H20O4 — CID 101259782

IUPACdiethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1CC=C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C15H20O4/c1-4-18-13(16)15(14(17)19-5-2)8-11-7-6-10(3)12(11)9-15/h7,12H,3-6,8-9H2,1-2H3
InChIKeyBUKQXKDCLPEGTH-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.40
Rot. Bonds4

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

diethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 101259782) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is diethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
PubChem CID101259782
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namediethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1CC=C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C15H20O4/c1-4-18-13(16)15(14(17)19-5-2)8-11-7-6-10(3)12(11)9-15/h7,12H,3-6,8-9H2,1-2H3
InChIKeyBUKQXKDCLPEGTH-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.40
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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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
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
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
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
methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10705091
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 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate (CID 101259782) is diethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate is C=C1CC=C2CC(C(=O)OCC)(C(=O)OCC)CC12.
What is the InChIKey of diethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is BUKQXKDCLPEGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-18-13(16)15(14(17)19-5-2)8-11-7-6-10(3)12(11)9-15/h7,12H,3-6,8-9H2,1-2H3.
What are the key properties of diethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
diethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 101259782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).