dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

C16H16O5 — CID 135029238

IUPACdimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
SMILES[2H]C1=CC(C(=O)OC)(C(=O)OC)CC2(C=CC(=O)C=C2)C1=C
InChIInChI=1S/C16H16O5/c1-11-4-9-16(13(18)20-2,14(19)21-3)10-15(11)7-5-12(17)6-8-15/h4-9H,1,10H2,2-3H3/i4D
InChIKeyLQMGEHHAZWQJDE-QYKNYGDISA-N
MW289.31 g/mol
LogP1.52
Rot. Bonds2

About dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (PubChem CID 135029238) has the molecular formula C16H16O5 and a molecular weight of 289.31 g/mol. Its IUPAC name is dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
PubChem CID135029238
Molecular FormulaC16H16O5
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Namedimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
SMILES[2H]C1=CC(C(=O)OC)(C(=O)OC)CC2(C=CC(=O)C=C2)C1=C
InChIInChI=1S/C16H16O5/c1-11-4-9-16(13(18)20-2,14(19)21-3)10-15(11)7-5-12(17)6-8-15/h4-9H,1,10H2,2-3H3/i4D
InChIKeyLQMGEHHAZWQJDE-QYKNYGDISA-N
XLogP1.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate with MolForge

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Related Compounds

Methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate
CID 24858886
Dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 71573469
dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 101219661
Dimethyl 4-ethenyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 101219662
dimethyl 3-[(Z)-5-oxohex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101409338
methyl (1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate
CID 101860371
Dimethyl 4-methylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102137537
Dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 102202447
Dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 102202448
Dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 102202449
dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate
CID 134837401
methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 134966153

Frequently Asked Questions

What is the IUPAC name of dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The IUPAC name of dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (CID 135029238) is dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.
What is the SMILES notation for dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The canonical SMILES for dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate is [2H]C1=CC(C(=O)OC)(C(=O)OC)CC2(C=CC(=O)C=C2)C1=C.
What is the InChIKey of dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The InChIKey is LQMGEHHAZWQJDE-QYKNYGDISA-N. The full InChI is InChI=1S/C16H16O5/c1-11-4-9-16(13(18)20-2,14(19)21-3)10-15(11)7-5-12(17)6-8-15/h4-9H,1,10H2,2-3H3/i4D.
What are the key properties of dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate has a molecular weight of 289.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate is sourced from PubChem (CID 135029238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).