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

C16H22O5 — CID 11335380

IUPACdiethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C2CCCC(=O)C12
InChIInChI=1S/C16H22O5/c1-4-20-14(18)16(15(19)21-5-2)9-10(3)13-11(16)7-6-8-12(13)17/h11,13H,3-9H2,1-2H3
InChIKeyKHFAJXJIDPAFBO-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.04
Rot. Bonds4

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

diethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate (PubChem CID 11335380) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is diethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
PubChem CID11335380
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namediethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C2CCCC(=O)C12
InChIInChI=1S/C16H22O5/c1-4-20-14(18)16(15(19)21-5-2)9-10(3)13-11(16)7-6-8-12(13)17/h11,13H,3-9H2,1-2H3
InChIKeyKHFAJXJIDPAFBO-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[(1S,3aR,7S,7aS)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-1-yl]ethyl] acetate
CID 162933939
dimethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 13718207
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
methyl (3aR,7aR)-2-methylidene-4-oxo-1,3,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 13802425
Diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate
CID 14949844
methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 15965690
cis-diethyl (3S,4R)-3-methyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 101897662
dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 132567590
Dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate
CID 134900450
Dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 134907391
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 134947948
methyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 134981162

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate (CID 11335380) is diethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)C2CCCC(=O)C12.
What is the InChIKey of diethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The InChIKey is KHFAJXJIDPAFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-20-14(18)16(15(19)21-5-2)9-10(3)13-11(16)7-6-8-12(13)17/h11,13H,3-9H2,1-2H3.
What are the key properties of diethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
diethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-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 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 11335380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).