dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

C18H20O5 — CID 71573469

IUPACdimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
SMILESC=C1C=CC(C(=O)OC)(C(=O)OC)CC12C=C(C)C(=O)C(C)=C2
InChIInChI=1S/C18H20O5/c1-11-8-17(9-12(2)14(11)19)10-18(15(20)22-4,16(21)23-5)7-6-13(17)3/h6-9H,3,10H2,1-2,4-5H3
InChIKeyZIWVRMPQRLHQOO-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.30
Rot. Bonds2

About dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (PubChem CID 71573469) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
PubChem CID71573469
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namedimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
SMILESC=C1C=CC(C(=O)OC)(C(=O)OC)CC12C=C(C)C(=O)C(C)=C2
InChIInChI=1S/C18H20O5/c1-11-8-17(9-12(2)14(11)19)10-18(15(20)22-4,16(21)23-5)7-6-13(17)3/h6-9H,3,10H2,1-2,4-5H3
InChIKeyZIWVRMPQRLHQOO-UHFFFAOYSA-N
XLogP2.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.30
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 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
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 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The IUPAC name of dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (CID 71573469) is dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.
What is the SMILES notation for dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The canonical SMILES for dimethyl 2,4-dimethyl-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=C(C)C(=O)C(C)=C2.
What is the InChIKey of dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The InChIKey is ZIWVRMPQRLHQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-11-8-17(9-12(2)14(11)19)10-18(15(20)22-4,16(21)23-5)7-6-13(17)3/h6-9H,3,10H2,1-2,4-5H3.
What are the key properties of dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate is sourced from PubChem (CID 71573469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).