ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

C22H28O5 — CID 135029172

IUPACditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
SMILESC=C1C=CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC12C=CC(=O)C=C2
InChIInChI=1S/C22H28O5/c1-15-8-13-22(17(24)26-19(2,3)4,18(25)27-20(5,6)7)14-21(15)11-9-16(23)10-12-21/h8-13H,1,14H2,2-7H3
InChIKeyZVZVWVPXYVRYNW-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.85
Rot. Bonds2

About ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (PubChem CID 135029172) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
PubChem CID135029172
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Nameditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
SMILESC=C1C=CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC12C=CC(=O)C=C2
InChIInChI=1S/C22H28O5/c1-15-8-13-22(17(24)26-19(2,3)4,18(25)27-20(5,6)7)14-21(15)11-9-16(23)10-12-21/h8-13H,1,14H2,2-7H3
InChIKeyZVZVWVPXYVRYNW-UHFFFAOYSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.85
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

Dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 71573469
tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 101417123
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
tert-butyl (1S)-2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
CID 102285310
tert-butyl (1S)-2-oxo-1-[(Z)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
CID 102285311
diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate
CID 135016066
Dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 135029238
dimethyl (4E)-3-methylidene-4-(5-oxohept-6-enylidene)cyclopentane-1,1-dicarboxylate
CID 10470407
tert-butyl (1S,6S)-1-acetyl-6-(2-methylprop-1-enyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 11011794
tert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate
CID 11012220

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The IUPAC name of ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (CID 135029172) is ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.
What is the SMILES notation for ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The canonical SMILES for ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate is C=C1C=CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC12C=CC(=O)C=C2.
What is the InChIKey of ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The InChIKey is ZVZVWVPXYVRYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-15-8-13-22(17(24)26-19(2,3)4,18(25)27-20(5,6)7)14-21(15)11-9-16(23)10-12-21/h8-13H,1,14H2,2-7H3.
What are the key properties of ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate has a molecular weight of 372.46 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate is sourced from PubChem (CID 135029172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).