dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

C17H18O5 — CID 102202447

IUPACdimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
SMILESC=C1C=CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2C
InChIInChI=1S/C17H18O5/c1-11-5-7-17(14(19)21-3,15(20)22-4)10-16(11)8-6-13(18)9-12(16)2/h5-9H,1,10H2,2-4H3
InChIKeyXLICJKBJNXMOOH-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.91
Rot. Bonds2

About dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (PubChem CID 102202447) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
PubChem CID102202447
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namedimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
SMILESC=C1C=CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2C
InChIInChI=1S/C17H18O5/c1-11-5-7-17(14(19)21-3,15(20)22-4)10-16(11)8-6-13(18)9-12(16)2/h5-9H,1,10H2,2-4H3
InChIKeyXLICJKBJNXMOOH-UHFFFAOYSA-N
XLogP1.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-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
diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate
CID 135007325

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The IUPAC name of dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (CID 102202447) is dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.
What is the SMILES notation for dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The canonical SMILES for dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate is C=C1C=CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2C.
What is the InChIKey of dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The InChIKey is XLICJKBJNXMOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-11-5-7-17(14(19)21-3,15(20)22-4)10-16(11)8-6-13(18)9-12(16)2/h5-9H,1,10H2,2-4H3.
What are the key properties of dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate is sourced from PubChem (CID 102202447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).