ethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne

C15H25F3O — CID 143588795

IUPACethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne
SMILESC#CC.C/C=C(\C=C(/C)CC)OCC(F)(F)F.CC
InChIInChI=1S/C10H15F3O.C3H4.C2H6/c1-4-8(3)6-9(5-2)14-7-10(11,12)13;1-3-2;1-2/h5-6H,4,7H2,1-3H3;1H,2H3;1-2H3/b8-6+,9-5+;;
InChIKeyQCIWDVIIXZEENM-VLGINLMBSA-N
MW278.36 g/mol
LogP5.49
Rot. Bonds4

About ethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne

ethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne (PubChem CID 143588795) has the molecular formula C15H25F3O and a molecular weight of 278.36 g/mol. Its IUPAC name is ethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne.

Molecular Properties

Compound Nameethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne
PubChem CID143588795
Molecular FormulaC15H25F3O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Nameethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne
SMILESC#CC.C/C=C(\C=C(/C)CC)OCC(F)(F)F.CC
InChIInChI=1S/C10H15F3O.C3H4.C2H6/c1-4-8(3)6-9(5-2)14-7-10(11,12)13;1-3-2;1-2/h5-6H,4,7H2,1-3H3;1H,2H3;1-2H3/b8-6+,9-5+;;
InChIKeyQCIWDVIIXZEENM-VLGINLMBSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.36
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne?
The IUPAC name of ethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne (CID 143588795) is ethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne.
What is the SMILES notation for ethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne?
The canonical SMILES for ethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne is C#CC.C/C=C(\C=C(/C)CC)OCC(F)(F)F.CC.
What is the InChIKey of ethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne?
The InChIKey is QCIWDVIIXZEENM-VLGINLMBSA-N. The full InChI is InChI=1S/C10H15F3O.C3H4.C2H6/c1-4-8(3)6-9(5-2)14-7-10(11,12)13;1-3-2;1-2/h5-6H,4,7H2,1-3H3;1H,2H3;1-2H3/b8-6+,9-5+;;.
What are the key properties of ethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne?
ethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne has a molecular weight of 278.36 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-5-methyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene;prop-1-yne is sourced from PubChem (CID 143588795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).