(E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene

C21H39F3S — CID 89252463

IUPAC(E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene
SMILESCCCCCCCCCCCCC/C=C/C(C)C(C)CSC(F)(F)F
InChIInChI=1S/C21H39F3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)20(3)18-25-21(22,23)24/h16-17,19-20H,4-15,18H2,1-3H3/b17-16+
InChIKeyYGXNGZLJJVTUQQ-WUKNDPDISA-N
MW380.60 g/mol
LogP8.77
Rot. Bonds16

About (E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene

(E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene (PubChem CID 89252463) has the molecular formula C21H39F3S and a molecular weight of 380.60 g/mol. Its IUPAC name is (E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene.

Molecular Properties

Compound Name(E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene
PubChem CID89252463
Molecular FormulaC21H39F3S
Molecular Weight380.60 g/mol
Exact Mass380.27
IUPAC Name(E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene
SMILESCCCCCCCCCCCCC/C=C/C(C)C(C)CSC(F)(F)F
InChIInChI=1S/C21H39F3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)20(3)18-25-21(22,23)24/h16-17,19-20H,4-15,18H2,1-3H3/b17-16+
InChIKeyYGXNGZLJJVTUQQ-WUKNDPDISA-N
XLogP8.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene?
The IUPAC name of (E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene (CID 89252463) is (E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene.
What is the SMILES notation for (E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene?
The canonical SMILES for (E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene is CCCCCCCCCCCCC/C=C/C(C)C(C)CSC(F)(F)F.
What is the InChIKey of (E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene?
The InChIKey is YGXNGZLJJVTUQQ-WUKNDPDISA-N. The full InChI is InChI=1S/C21H39F3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)20(3)18-25-21(22,23)24/h16-17,19-20H,4-15,18H2,1-3H3/b17-16+.
What are the key properties of (E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene?
(E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene has a molecular weight of 380.60 g/mol, XLogP of 8.77, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dimethyl-1-(trifluoromethylsulfanyl)octadec-4-ene is sourced from PubChem (CID 89252463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).