tributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane

C28H47F3O2Sn — CID 134847936

IUPACtributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/CC(OCc1ccc(OC)cc1)C(C)C)C(F)(F)F
InChIInChI=1S/C16H20F3O2.3C4H9.Sn/c1-12(2)15(5-4-10-16(17,18)19)21-11-13-6-8-14(20-3)9-7-13;3*1-3-4-2;/h4,6-9,12,15H,5,11H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyOJSQGVCMMDNCNX-UHFFFAOYSA-N
MW591.39 g/mol
LogP9.50
Rot. Bonds17

About tributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane

tributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane (PubChem CID 134847936) has the molecular formula C28H47F3O2Sn and a molecular weight of 591.39 g/mol. Its IUPAC name is tributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane.

Molecular Properties

Compound Nametributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane
PubChem CID134847936
Molecular FormulaC28H47F3O2Sn
Molecular Weight591.39 g/mol
Exact Mass592.26
IUPAC Nametributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/CC(OCc1ccc(OC)cc1)C(C)C)C(F)(F)F
InChIInChI=1S/C16H20F3O2.3C4H9.Sn/c1-12(2)15(5-4-10-16(17,18)19)21-11-13-6-8-14(20-3)9-7-13;3*1-3-4-2;/h4,6-9,12,15H,5,11H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyOJSQGVCMMDNCNX-UHFFFAOYSA-N
XLogP9.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.39
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane?
The IUPAC name of tributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane (CID 134847936) is tributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane.
What is the SMILES notation for tributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane?
The canonical SMILES for tributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane is CCCC[Sn](CCCC)(CCCC)/C(=C/CC(OCc1ccc(OC)cc1)C(C)C)C(F)(F)F.
What is the InChIKey of tributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane?
The InChIKey is OJSQGVCMMDNCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3O2.3C4H9.Sn/c1-12(2)15(5-4-10-16(17,18)19)21-11-13-6-8-14(20-3)9-7-13;3*1-3-4-2;/h4,6-9,12,15H,5,11H2,1-3H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane?
tributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane has a molecular weight of 591.39 g/mol, XLogP of 9.50, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(E)-1,1,1-trifluoro-5-[(4-methoxyphenyl)methoxy]-6-methylhept-2-en-2-yl]stannane is sourced from PubChem (CID 134847936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).