diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate

C25H28O4 — CID 56957352

IUPACdiethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cccc(c2)C/C=C\Cc2cccc(c2)C1
InChIInChI=1S/C25H28O4/c1-3-28-23(26)25(24(27)29-4-2)17-21-13-7-11-19(15-21)9-5-6-10-20-12-8-14-22(16-20)18-25/h5-8,11-16H,3-4,9-10,17-18H2,1-2H3/b6-5-
InChIKeyUCIFTVPXOKIXEV-WAYWQWQTSA-N
MW392.50 g/mol
LogP4.24
Rot. Bonds4

About diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate

diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate (PubChem CID 56957352) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate
PubChem CID56957352
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Namediethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cccc(c2)C/C=C\Cc2cccc(c2)C1
InChIInChI=1S/C25H28O4/c1-3-28-23(26)25(24(27)29-4-2)17-21-13-7-11-19(15-21)9-5-6-10-20-12-8-14-22(16-20)18-25/h5-8,11-16H,3-4,9-10,17-18H2,1-2H3/b6-5-
InChIKeyUCIFTVPXOKIXEV-WAYWQWQTSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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diethyl 4-methyl-1,3,6,8-tetrahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate
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diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate
CID 122203109
zinc tetraethyl 14,28,49,63-tetraoxo-13,29,48,64,75,86-hexaza-78,85-diazanidapentadecacyclo[39.29.4.46,36.12,5.115,19.123,27.137,40.150,54.158,62.171,74.07,12.030,35.042,47.065,70.179,82]hexaoctaconta-1,3,5,7,9,11,15,17,19(84),23(83),24,26,30,32,34,36(79),37,39,41(74),42,44,46,50,52,54(77),58(76),59,61,65,67,69,71(75),72,80,82(86)-pentatriacontaene-21,21,56,56-tetracarboxylate
CID 22835141

Frequently Asked Questions

What is the IUPAC name of diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate?
The IUPAC name of diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate (CID 56957352) is diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate.
What is the SMILES notation for diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate?
The canonical SMILES for diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2cccc(c2)C/C=C\Cc2cccc(c2)C1.
What is the InChIKey of diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate?
The InChIKey is UCIFTVPXOKIXEV-WAYWQWQTSA-N. The full InChI is InChI=1S/C25H28O4/c1-3-28-23(26)25(24(27)29-4-2)17-21-13-7-11-19(15-21)9-5-6-10-20-12-8-14-22(16-20)18-25/h5-8,11-16H,3-4,9-10,17-18H2,1-2H3/b6-5-.
What are the key properties of diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate?
diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate has a molecular weight of 392.50 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate is sourced from PubChem (CID 56957352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).