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

C14H18O5 — CID 135018000

IUPACdimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate
SMILESC=C1C(=O)CC2CC(C(=O)OC)(C(=O)OC)CCC12
InChIInChI=1S/C14H18O5/c1-8-10-4-5-14(12(16)18-2,13(17)19-3)7-9(10)6-11(8)15/h9-10H,1,4-7H2,2-3H3
InChIKeyDHVUWIQCHBENJA-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.26
Rot. Bonds2

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

dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate (PubChem CID 135018000) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate
PubChem CID135018000
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namedimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate
SMILESC=C1C(=O)CC2CC(C(=O)OC)(C(=O)OC)CCC12
InChIInChI=1S/C14H18O5/c1-8-10-4-5-14(12(16)18-2,13(17)19-3)7-9(10)6-11(8)15/h9-10H,1,4-7H2,2-3H3
InChIKeyDHVUWIQCHBENJA-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.26
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'}

Analyze dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate with MolForge

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Related Compounds

Methyl 7,7-dimethyl-3-methylidene-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 44396038
Methyl 7,7-dimethyl-10-methylene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 495285
methyl (1R,2R,6R)-7,7-dimethyl-10-methylidene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 373012
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate
CID 10948344
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
dimethyl 2-[[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]methyl]propanedioate
CID 46862603
methyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 134981162
dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 135067159
dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 135069438

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate?
The IUPAC name of dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate (CID 135018000) is dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate?
The canonical SMILES for dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate is C=C1C(=O)CC2CC(C(=O)OC)(C(=O)OC)CCC12.
What is the InChIKey of dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate?
The InChIKey is DHVUWIQCHBENJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-8-10-4-5-14(12(16)18-2,13(17)19-3)7-9(10)6-11(8)15/h9-10H,1,4-7H2,2-3H3.
What are the key properties of dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate?
dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate is sourced from PubChem (CID 135018000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).