ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate

C21H35F3O2Sn — CID 177411770

IUPACethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(C(=O)OCC)=C(\C)C#CC(F)(F)F
InChIInChI=1S/C9H8F3O2.3C4H9.Sn/c1-3-14-8(13)6-7(2)4-5-9(10,11)12;3*1-3-4-2;/h3H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyGWXHFFYFRRIWOJ-UHFFFAOYSA-N
MW495.21 g/mol
LogP6.82
Rot. Bonds12

About ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate

ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate (PubChem CID 177411770) has the molecular formula C21H35F3O2Sn and a molecular weight of 495.21 g/mol. Its IUPAC name is ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate
PubChem CID177411770
Molecular FormulaC21H35F3O2Sn
Molecular Weight495.21 g/mol
Exact Mass496.16
IUPAC Nameethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(C(=O)OCC)=C(\C)C#CC(F)(F)F
InChIInChI=1S/C9H8F3O2.3C4H9.Sn/c1-3-14-8(13)6-7(2)4-5-9(10,11)12;3*1-3-4-2;/h3H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyGWXHFFYFRRIWOJ-UHFFFAOYSA-N
XLogP6.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.21
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 173056685
ethyl acetate;pentadecakis(hexane)
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ethyl acetate;decakis(hexane)
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tributyl-[(Z)-5,5,5-trifluoro-2-phenylpent-1-en-3-ynyl]stannane
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ethyl 2-acetylhept-2-enoate
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ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate
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ethyl 2-propan-2-ylidenehexanoate
CID 12572598
ethyl (E)-5-(4-bromophenyl)-3-(5-methylthiophen-2-yl)-2-tributylstannylpent-2-enoate
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ethyl 2-oxo(213C)propanoate
CID 71309469

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate?
The IUPAC name of ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate (CID 177411770) is ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate.
What is the SMILES notation for ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate?
The canonical SMILES for ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate is CCCC[Sn](CCCC)(CCCC)/C(C(=O)OCC)=C(\C)C#CC(F)(F)F.
What is the InChIKey of ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate?
The InChIKey is GWXHFFYFRRIWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3O2.3C4H9.Sn/c1-3-14-8(13)6-7(2)4-5-9(10,11)12;3*1-3-4-2;/h3H2,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate?
ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate has a molecular weight of 495.21 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6,6,6-trifluoro-3-methyl-2-tributylstannylhex-2-en-4-ynoate is sourced from PubChem (CID 177411770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).