ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate

C25H37F3O6 — CID 143043821

IUPACethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate
SMILESC=C(/C=C\C(=C/CC)OCC(C)O)OCC(=O)OC.CC.COC1=CCC=C(C(F)(F)F)C=C1
InChIInChI=1S/C14H22O5.C9H9F3O.C2H6/c1-5-6-13(19-9-11(2)15)8-7-12(3)18-10-14(16)17-4;1-13-8-4-2-3-7(5-6-8)9(10,11)12;1-2/h6-8,11,15H,3,5,9-10H2,1-2,4H3;3-6H,2H2,1H3;1-2H3/b8-7-,13-6+;;
InChIKeyVHAFSGLVGXVZPS-BEBWKUSSSA-N
MW490.56 g/mol
LogP5.93
Rot. Bonds10

About ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate

ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate (PubChem CID 143043821) has the molecular formula C25H37F3O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate.

Molecular Properties

Compound Nameethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate
PubChem CID143043821
Molecular FormulaC25H37F3O6
Molecular Weight490.56 g/mol
Exact Mass490.25
IUPAC Nameethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate
SMILESC=C(/C=C\C(=C/CC)OCC(C)O)OCC(=O)OC.CC.COC1=CCC=C(C(F)(F)F)C=C1
InChIInChI=1S/C14H22O5.C9H9F3O.C2H6/c1-5-6-13(19-9-11(2)15)8-7-12(3)18-10-14(16)17-4;1-13-8-4-2-3-7(5-6-8)9(10,11)12;1-2/h6-8,11,15H,3,5,9-10H2,1-2,4H3;3-6H,2H2,1H3;1-2H3/b8-7-,13-6+;;
InChIKeyVHAFSGLVGXVZPS-BEBWKUSSSA-N
XLogP5.93
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate with MolForge

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Related Compounds

(2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid
CID 89016387
2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid
CID 143043804
ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid
CID 170598157
ethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid
CID 170598376
2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid
CID 142024263
methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate
CID 143043823

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate?
The IUPAC name of ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate (CID 143043821) is ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate.
What is the SMILES notation for ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate?
The canonical SMILES for ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate is C=C(/C=C\C(=C/CC)OCC(C)O)OCC(=O)OC.CC.COC1=CCC=C(C(F)(F)F)C=C1.
What is the InChIKey of ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate?
The InChIKey is VHAFSGLVGXVZPS-BEBWKUSSSA-N. The full InChI is InChI=1S/C14H22O5.C9H9F3O.C2H6/c1-5-6-13(19-9-11(2)15)8-7-12(3)18-10-14(16)17-4;1-13-8-4-2-3-7(5-6-8)9(10,11)12;1-2/h6-8,11,15H,3,5,9-10H2,1-2,4H3;3-6H,2H2,1H3;1-2H3/b8-7-,13-6+;;.
What are the key properties of ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate?
ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate has a molecular weight of 490.56 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate is sourced from PubChem (CID 143043821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).