(3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one

C24H30O2 — CID 142147868

IUPAC(3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC/C=C(\C=C/C(C)/C=C1/C(=O)C2CCC1C2)/C=C1/C(=O)C2CCC1C2
InChIInChI=1S/C24H30O2/c1-3-4-16(12-22-18-8-10-20(14-18)24(22)26)6-5-15(2)11-21-17-7-9-19(13-17)23(21)25/h4-6,11-12,15,17-20H,3,7-10,13-14H2,1-2H3/b6-5-,16-4+,21-11+,22-12+
InChIKeyQOLWSLLRFPFRAF-UNDOIYEWSA-N
MW350.50 g/mol
LogP5.37
Rot. Bonds5

About (3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one

(3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 142147868) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is (3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID142147868
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name(3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC/C=C(\C=C/C(C)/C=C1/C(=O)C2CCC1C2)/C=C1/C(=O)C2CCC1C2
InChIInChI=1S/C24H30O2/c1-3-4-16(12-22-18-8-10-20(14-18)24(22)26)6-5-15(2)11-21-17-7-9-19(13-17)23(21)25/h4-6,11-12,15,17-20H,3,7-10,13-14H2,1-2H3/b6-5-,16-4+,21-11+,22-12+
InChIKeyQOLWSLLRFPFRAF-UNDOIYEWSA-N
XLogP5.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one (CID 142147868) is (3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one is CC/C=C(\C=C/C(C)/C=C1/C(=O)C2CCC1C2)/C=C1/C(=O)C2CCC1C2.
What is the InChIKey of (3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is QOLWSLLRFPFRAF-UNDOIYEWSA-N. The full InChI is InChI=1S/C24H30O2/c1-3-4-16(12-22-18-8-10-20(14-18)24(22)26)6-5-15(2)11-21-17-7-9-19(13-17)23(21)25/h4-6,11-12,15,17-20H,3,7-10,13-14H2,1-2H3/b6-5-,16-4+,21-11+,22-12+.
What are the key properties of (3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one?
(3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 350.50 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 142147868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).