(4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene

C17H27F3OS — CID 155730440

IUPAC(4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene
SMILESC=C(/C=C\C(=C/CCC)C(CCS(C)=O)C(F)(F)F)CCC
InChIInChI=1S/C17H27F3OS/c1-5-7-9-15(11-10-14(3)8-6-2)16(17(18,19)20)12-13-22(4)21/h9-11,16H,3,5-8,12-13H2,1-2,4H3/b11-10-,15-9+
InChIKeyHDVJJSZVZRPWHB-XDOJEHJTSA-N
MW336.46 g/mol
LogP5.57
Rot. Bonds10

About (4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene

(4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene (PubChem CID 155730440) has the molecular formula C17H27F3OS and a molecular weight of 336.46 g/mol. Its IUPAC name is (4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene.

Molecular Properties

Compound Name(4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene
PubChem CID155730440
Molecular FormulaC17H27F3OS
Molecular Weight336.46 g/mol
Exact Mass336.17
IUPAC Name(4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene
SMILESC=C(/C=C\C(=C/CCC)C(CCS(C)=O)C(F)(F)F)CCC
InChIInChI=1S/C17H27F3OS/c1-5-7-9-15(11-10-14(3)8-6-2)16(17(18,19)20)12-13-22(4)21/h9-11,16H,3,5-8,12-13H2,1-2,4H3/b11-10-,15-9+
InChIKeyHDVJJSZVZRPWHB-XDOJEHJTSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene?
The IUPAC name of (4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene (CID 155730440) is (4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene.
What is the SMILES notation for (4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene?
The canonical SMILES for (4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene is C=C(/C=C\C(=C/CCC)C(CCS(C)=O)C(F)(F)F)CCC.
What is the InChIKey of (4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene?
The InChIKey is HDVJJSZVZRPWHB-XDOJEHJTSA-N. The full InChI is InChI=1S/C17H27F3OS/c1-5-7-9-15(11-10-14(3)8-6-2)16(17(18,19)20)12-13-22(4)21/h9-11,16H,3,5-8,12-13H2,1-2,4H3/b11-10-,15-9+.
What are the key properties of (4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene?
(4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene has a molecular weight of 336.46 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene is sourced from PubChem (CID 155730440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).