ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate

C25H30O3Sn — CID 11409365

IUPACethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate
SMILESCCOC(=O)/C(=C(/C/C=C/CC(=O)c1ccccc1)c1ccccc1)[Sn](C)(C)C
InChIInChI=1S/C22H21O3.3CH3.Sn/c1-2-25-22(24)17-20(18-11-5-3-6-12-18)15-9-10-16-21(23)19-13-7-4-8-14-19;;;;/h3-14H,2,15-16H2,1H3;3*1H3;/b10-9+,20-17?;;;;
InChIKeyKDIMBUQIHLOWSU-JIFPHJLJSA-N
MW497.22 g/mol
LogP6.10
Rot. Bonds9

About ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate

ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate (PubChem CID 11409365) has the molecular formula C25H30O3Sn and a molecular weight of 497.22 g/mol. Its IUPAC name is ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate
PubChem CID11409365
Molecular FormulaC25H30O3Sn
Molecular Weight497.22 g/mol
Exact Mass498.12
IUPAC Nameethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate
SMILESCCOC(=O)/C(=C(/C/C=C/CC(=O)c1ccccc1)c1ccccc1)[Sn](C)(C)C
InChIInChI=1S/C22H21O3.3CH3.Sn/c1-2-25-22(24)17-20(18-11-5-3-6-12-18)15-9-10-16-21(23)19-13-7-4-8-14-19;;;;/h3-14H,2,15-16H2,1H3;3*1H3;/b10-9+,20-17?;;;;
InChIKeyKDIMBUQIHLOWSU-JIFPHJLJSA-N
XLogP6.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.22
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate with MolForge

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Related Compounds

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ethyl 2-oxo-2-phenylacetate
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ethyl (Z)-3-amino-2-phenylprop-2-enoate
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ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
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ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate
CID 101492463
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
ethyl (Z)-3-phenyl-2-trimethylstannylprop-2-enoate
CID 15881087
(E)-1-phenylhex-3-ene-1,5-dione
CID 15568424
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate?
The IUPAC name of ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate (CID 11409365) is ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate.
What is the SMILES notation for ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate?
The canonical SMILES for ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate is CCOC(=O)/C(=C(/C/C=C/CC(=O)c1ccccc1)c1ccccc1)[Sn](C)(C)C.
What is the InChIKey of ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate?
The InChIKey is KDIMBUQIHLOWSU-JIFPHJLJSA-N. The full InChI is InChI=1S/C22H21O3.3CH3.Sn/c1-2-25-22(24)17-20(18-11-5-3-6-12-18)15-9-10-16-21(23)19-13-7-4-8-14-19;;;;/h3-14H,2,15-16H2,1H3;3*1H3;/b10-9+,20-17?;;;;.
What are the key properties of ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate?
ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate has a molecular weight of 497.22 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate is sourced from PubChem (CID 11409365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).