diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate

C16H22O5 — CID 14949844

IUPACdiethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C2CCCC2C1=O
InChIInChI=1S/C16H22O5/c1-4-20-14(18)16(15(19)21-5-2)9-10(3)13(17)11-7-6-8-12(11)16/h11-12H,3-9H2,1-2H3
InChIKeyROYLEILZFOFOGU-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.04
Rot. Bonds4

About diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate

diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate (PubChem CID 14949844) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate
PubChem CID14949844
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namediethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C2CCCC2C1=O
InChIInChI=1S/C16H22O5/c1-4-20-14(18)16(15(19)21-5-2)9-10(3)13(17)11-7-6-8-12(11)16/h11-12H,3-9H2,1-2H3
InChIKeyROYLEILZFOFOGU-UHFFFAOYSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate
CID 11149740
methyl (3aR,7aR)-2-methylidene-4-oxo-1,3,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 13802425
Dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate
CID 135018000
dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 135067159
diethyl 2-[3-[(3aS,7aR)-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-inden-1-yl]-2-methyl-3-oxopropyl]propanedioate
CID 138965251
methyl (3aR,4R,7aS)-7a-methyl-1,5-dioxo-4-prop-2-enyl-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate
CID 10945309
Dimethyl 2-(1-acetylvinyl)-1,1-cyclopentanedicarboxylate
CID 11043291
Diethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 11335380
diethyl (1S,5R,8S)-2-methylidene-12-oxotricyclo[6.3.1.01,5]dodec-9-ene-4,4-dicarboxylate
CID 11450392
Ethyl 2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-4,6-dioxocyclohexane-1-carboxylate
CID 11667502
ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate
CID 15361601

Frequently Asked Questions

What is the IUPAC name of diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate?
The IUPAC name of diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate (CID 14949844) is diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate.
What is the SMILES notation for diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate?
The canonical SMILES for diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)C2CCCC2C1=O.
What is the InChIKey of diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate?
The InChIKey is ROYLEILZFOFOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-20-14(18)16(15(19)21-5-2)9-10(3)13(17)11-7-6-8-12(11)16/h11-12H,3-9H2,1-2H3.
What are the key properties of diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate?
diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate is sourced from PubChem (CID 14949844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).