diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate

C17H24O4 — CID 11822449

IUPACdiethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC1CCCC/C=C\2
InChIInChI=1S/C17H24O4/c1-3-20-15(18)17(16(19)21-4-2)12-13-9-7-5-6-8-10-14(17)11-13/h7,9,11,14H,3-6,8,10,12H2,1-2H3/b9-7-
InChIKeyYCIBVUYTPHBAAR-CLFYSBASSA-N
MW292.38 g/mol
LogP3.18
Rot. Bonds4

About diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate

diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate (PubChem CID 11822449) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate.

Molecular Properties

Compound Namediethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate
PubChem CID11822449
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC1CCCC/C=C\2
InChIInChI=1S/C17H24O4/c1-3-20-15(18)17(16(19)21-4-2)12-13-9-7-5-6-8-10-14(17)11-13/h7,9,11,14H,3-6,8,10,12H2,1-2H3/b9-7-
InChIKeyYCIBVUYTPHBAAR-CLFYSBASSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3aS,7S,9aR,9bR)-7-ethenyl-7,9b-dimethyl-3-oxo-3a,8,9,9a-tetrahydro-1H-benzo[e][2]benzofuran-5-yl]acetate
CID 163047012
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
dimethyl 7-cyclopropyl-6-ethenylspiro[3,4-dihydro-1H-indene-5,1'-cyclopropane]-2,2-dicarboxylate
CID 11484264
Diethyl 4-ethenyl-5-methyl-3-methylidenecyclohept-4-ene-1,1-dicarboxylate
CID 11709095
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
CID 72829017
Diethyl 2-(2-ethenylcyclohex-2-en-1-yl)propanedioate
CID 101490379
Diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate
CID 10989981
Dihexadecylpropanedioic acid dioleate
CID 72941631
Diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
CID 10881001
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263

Frequently Asked Questions

What is the IUPAC name of diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate?
The IUPAC name of diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate (CID 11822449) is diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate.
What is the SMILES notation for diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate?
The canonical SMILES for diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=CC1CCCC/C=C\2.
What is the InChIKey of diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate?
The InChIKey is YCIBVUYTPHBAAR-CLFYSBASSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-20-15(18)17(16(19)21-4-2)12-13-9-7-5-6-8-10-14(17)11-13/h7,9,11,14H,3-6,8,10,12H2,1-2H3/b9-7-.
What are the key properties of diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate?
diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate is sourced from PubChem (CID 11822449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).