ethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one

C16H26F3NO2 — CID 143177139

IUPACethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one
SMILESC=C/C=C(C(=C/CC)\C1CNC(=O)O1)/C(F)(F)F.CC.CC
InChIInChI=1S/C12H14F3NO2.2C2H6/c1-3-5-8(10-7-16-11(17)18-10)9(6-4-2)12(13,14)15;2*1-2/h4-6,10H,2-3,7H2,1H3,(H,16,17);2*1-2H3/b8-5+,9-6+;;
InChIKeySJIYCUMZXLDDLV-MLHUQVQXSA-N
MW321.38 g/mol
LogP5.16
Rot. Bonds4

About ethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one

ethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one (PubChem CID 143177139) has the molecular formula C16H26F3NO2 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Nameethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one
PubChem CID143177139
Molecular FormulaC16H26F3NO2
Molecular Weight321.38 g/mol
Exact Mass321.19
IUPAC Nameethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one
SMILESC=C/C=C(C(=C/CC)\C1CNC(=O)O1)/C(F)(F)F.CC.CC
InChIInChI=1S/C12H14F3NO2.2C2H6/c1-3-5-8(10-7-16-11(17)18-10)9(6-4-2)12(13,14)15;2*1-2/h4-6,10H,2-3,7H2,1H3,(H,16,17);2*1-2H3/b8-5+,9-6+;;
InChIKeySJIYCUMZXLDDLV-MLHUQVQXSA-N
XLogP5.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.38
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of ethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one (CID 143177139) is ethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for ethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for ethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one is C=C/C=C(C(=C/CC)\C1CNC(=O)O1)/C(F)(F)F.CC.CC.
What is the InChIKey of ethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is SJIYCUMZXLDDLV-MLHUQVQXSA-N. The full InChI is InChI=1S/C12H14F3NO2.2C2H6/c1-3-5-8(10-7-16-11(17)18-10)9(6-4-2)12(13,14)15;2*1-2/h4-6,10H,2-3,7H2,1H3,(H,16,17);2*1-2H3/b8-5+,9-6+;;.
What are the key properties of ethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one?
ethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 321.38 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(3E,5E)-5-(trifluoromethyl)octa-3,5,7-trien-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143177139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).