ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate

C26H42O2Sn — CID 11318098

IUPACethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate
SMILESC=CC/C(C(=O)OCC)=C(/c1ccccc1)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C14H15O2.3C4H9.Sn/c1-3-8-13(14(15)16-4-2)11-12-9-6-5-7-10-12;3*1-3-4-2;/h3,5-7,9-10H,1,4,8H2,2H3;3*1,3-4H2,2H3;
InChIKeyLCOGLPORGMEINU-UHFFFAOYSA-N
MW505.33 g/mol
LogP7.97
Rot. Bonds15

About ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate

ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate (PubChem CID 11318098) has the molecular formula C26H42O2Sn and a molecular weight of 505.33 g/mol. Its IUPAC name is ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate
PubChem CID11318098
Molecular FormulaC26H42O2Sn
Molecular Weight505.33 g/mol
Exact Mass506.22
IUPAC Nameethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate
SMILESC=CC/C(C(=O)OCC)=C(/c1ccccc1)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C14H15O2.3C4H9.Sn/c1-3-8-13(14(15)16-4-2)11-12-9-6-5-7-10-12;3*1-3-4-2;/h3,5-7,9-10H,1,4,8H2,2H3;3*1,3-4H2,2H3;
InChIKeyLCOGLPORGMEINU-UHFFFAOYSA-N
XLogP7.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.33
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tributyl-(2,2-difluoro-1-phenylethenyl)stannane
CID 24824295
tributyl-[(1E,4E)-2-methyl-1-phenylhexa-1,4-dienyl]stannane
CID 177456786
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
ethyl (Z)-3-methyl-2-prop-2-enylnon-2-enoate
CID 132536226
ethyl 2-oxo-2-phenylacetate
CID 15349
[(1E)-1-ethoxybuta-1,3-dienyl]benzene
CID 10487466
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
CID 18975759
ethyl 4-phenylhepta-2,3,6-trienoate
CID 11847387
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl 1-phenylethenyl carbonate
CID 10081285
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate?
The IUPAC name of ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate (CID 11318098) is ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate.
What is the SMILES notation for ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate?
The canonical SMILES for ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate is C=CC/C(C(=O)OCC)=C(/c1ccccc1)[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate?
The InChIKey is LCOGLPORGMEINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15O2.3C4H9.Sn/c1-3-8-13(14(15)16-4-2)11-12-9-6-5-7-10-12;3*1-3-4-2;/h3,5-7,9-10H,1,4,8H2,2H3;3*1,3-4H2,2H3;.
What are the key properties of ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate?
ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate has a molecular weight of 505.33 g/mol, XLogP of 7.97, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[phenyl(tributylstannyl)methylidene]pent-4-enoate is sourced from PubChem (CID 11318098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).