diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate

C16H22O6 — CID 101111055

IUPACdiethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CC(=O)/C(=C/OC)C2C1
InChIInChI=1S/C16H22O6/c1-4-21-14(18)16(15(19)22-5-2)7-10-6-13(17)12(9-20-3)11(10)8-16/h9-11H,4-8H2,1-3H3/b12-9+
InChIKeyXDSCBYOSYAMBNK-FMIVXFBMSA-N
MW310.35 g/mol
LogP1.63
Rot. Bonds5

About diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate

diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate (PubChem CID 101111055) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate
PubChem CID101111055
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namediethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CC(=O)/C(=C/OC)C2C1
InChIInChI=1S/C16H22O6/c1-4-21-14(18)16(15(19)22-5-2)7-10-6-13(17)12(9-20-3)11(10)8-16/h9-11H,4-8H2,1-3H3/b12-9+
InChIKeyXDSCBYOSYAMBNK-FMIVXFBMSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730024
diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 154715867
diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate
CID 177420023
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 135068520
ethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate
CID 67078080
ethyl 3-(methoxymethylidene)-1-methylcyclobutane-1-carboxylate
CID 155591680
diethyl (3aR)-5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037662
diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
CID 101390363
diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241
diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The IUPAC name of diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate (CID 101111055) is diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2CC(=O)/C(=C/OC)C2C1.
What is the InChIKey of diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The InChIKey is XDSCBYOSYAMBNK-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H22O6/c1-4-21-14(18)16(15(19)22-5-2)7-10-6-13(17)12(9-20-3)11(10)8-16/h9-11H,4-8H2,1-3H3/b12-9+.
What are the key properties of diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate?
diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate is sourced from PubChem (CID 101111055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).