bis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate

C28H44F6O4Sn — CID 11399713

IUPACbis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate
SMILESC=C/C=C/CCC(C/C=C/[Sn](CCCC)(CCCC)CCCC)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H17F6O4.3C4H9.Sn/c1-3-5-6-7-9-14(8-4-2,12(23)25-10-15(17,18)19)13(24)26-11-16(20,21)22;3*1-3-4-2;/h2-6H,1,7-11H2;3*1,3-4H2,2H3;/b4-2?,6-5+;;;;
InChIKeyDONHKCCONNAAKH-NQWONLIPSA-N
MW677.36 g/mol
LogP9.04
Rot. Bonds20

About bis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate

bis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate (PubChem CID 11399713) has the molecular formula C28H44F6O4Sn and a molecular weight of 677.36 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate
PubChem CID11399713
Molecular FormulaC28H44F6O4Sn
Molecular Weight677.36 g/mol
Exact Mass678.22
IUPAC Namebis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate
SMILESC=C/C=C/CCC(C/C=C/[Sn](CCCC)(CCCC)CCCC)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H17F6O4.3C4H9.Sn/c1-3-5-6-7-9-14(8-4-2,12(23)25-10-15(17,18)19)13(24)26-11-16(20,21)22;3*1-3-4-2;/h2-6H,1,7-11H2;3*1,3-4H2,2H3;/b4-2?,6-5+;;;;
InChIKeyDONHKCCONNAAKH-NQWONLIPSA-N
XLogP9.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.36
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate
CID 139248231
diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198583
diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate
CID 101252472
Dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate
CID 175563288
diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate
CID 15655710
diethyl (5E)-5-but-3-enylidene-3-methylcyclohex-3-ene-1,1-dicarboxylate
CID 101771249
diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate
CID 134872881
diethyl 3-methyl-4-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 134982968
diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate
CID 11349366
bis(2,2,2-trifluoroethyl) 2,2-bis[(4E)-hepta-4,6-dienyl]propanedioate
CID 101209331
bis(2,2,2-trifluoroethyl) 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate
CID 101209335
bis(2,2,2-trifluoroethyl) 2-[(4E)-hepta-4,6-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate
CID 101209336

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate (CID 11399713) is bis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate is C=C/C=C/CCC(C/C=C/[Sn](CCCC)(CCCC)CCCC)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate?
The InChIKey is DONHKCCONNAAKH-NQWONLIPSA-N. The full InChI is InChI=1S/C16H17F6O4.3C4H9.Sn/c1-3-5-6-7-9-14(8-4-2,12(23)25-10-15(17,18)19)13(24)26-11-16(20,21)22;3*1-3-4-2;/h2-6H,1,7-11H2;3*1,3-4H2,2H3;/b4-2?,6-5+;;;;.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate?
bis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate has a molecular weight of 677.36 g/mol, XLogP of 9.04, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2-[(3E)-hexa-3,5-dienyl]-2-[(E)-3-tributylstannylprop-2-enyl]propanedioate is sourced from PubChem (CID 11399713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).