(E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne

C15H18F4O — CID 143727025

IUPAC(E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne
SMILESC=C(C#CC(F)(F)F)/C(F)=C\C(=C)C(C)OCC(C)C
InChIInChI=1S/C15H18F4O/c1-10(2)9-20-13(5)12(4)8-14(16)11(3)6-7-15(17,18)19/h8,10,13H,3-4,9H2,1-2,5H3/b14-8+
InChIKeyATZWROJHVMSHDD-RIYZIHGNSA-N
MW290.30 g/mol
LogP4.58
Rot. Bonds6

About (E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne

(E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne (PubChem CID 143727025) has the molecular formula C15H18F4O and a molecular weight of 290.30 g/mol. Its IUPAC name is (E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne.

Molecular Properties

Compound Name(E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne
PubChem CID143727025
Molecular FormulaC15H18F4O
Molecular Weight290.30 g/mol
Exact Mass290.13
IUPAC Name(E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne
SMILESC=C(C#CC(F)(F)F)/C(F)=C\C(=C)C(C)OCC(C)C
InChIInChI=1S/C15H18F4O/c1-10(2)9-20-13(5)12(4)8-14(16)11(3)6-7-15(17,18)19/h8,10,13H,3-4,9H2,1-2,5H3/b14-8+
InChIKeyATZWROJHVMSHDD-RIYZIHGNSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene
CID 134172263
(3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene
CID 134172266
(5Z,9Z,13Z)-5,6,13,14-tetrafluoro-4,7,8,11,12,15-hexamethylidene-16-propoxyheptadeca-1,5,9,13-tetraene
CID 143772360
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
CID 143772477
(3Z,7Z,11E)-3,4,11-trifluoro-2-methyl-14-(2-methylbut-3-enoxy)-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
CID 143772697
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2-methyl-14-(2-methylbut-3-enoxy)-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
CID 143772744
(3Z,7Z,11Z,15Z)-7,8,15,16-tetrafluoro-6,9,10,13,14,17-hexamethylidene-18-(2-methylpropoxy)nonadeca-3,7,11,15-tetraene
CID 143772746
(3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
CID 143772840
(4Z,8Z,12Z,16Z)-4,5,12,13-tetrafluoro-3,6,7,10,11,14-hexamethylidene-2-(2-methylpropoxy)icosa-4,8,12,16-tetraene
CID 143772909
(3Z,7Z,11E)-3,4,12-trifluoro-2-methyl-14-(2-methylbut-3-enoxy)-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
CID 143772920
(2Z,6Z,10Z,14Z)-6,7,14,15-tetrafluoro-5,8,9,12,13,16-hexamethylidene-17-(2-methylpropoxy)octadeca-2,6,10,14-tetraene
CID 143772992
(3Z,7Z,11E)-3,4,11-trifluoro-2-methyl-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
CID 143773066

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne?
The IUPAC name of (E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne (CID 143727025) is (E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne.
What is the SMILES notation for (E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne?
The canonical SMILES for (E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne is C=C(C#CC(F)(F)F)/C(F)=C\C(=C)C(C)OCC(C)C.
What is the InChIKey of (E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne?
The InChIKey is ATZWROJHVMSHDD-RIYZIHGNSA-N. The full InChI is InChI=1S/C15H18F4O/c1-10(2)9-20-13(5)12(4)8-14(16)11(3)6-7-15(17,18)19/h8,10,13H,3-4,9H2,1-2,5H3/b14-8+.
What are the key properties of (E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne?
(E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne has a molecular weight of 290.30 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1,5-tetrafluoro-4,7-dimethylidene-8-(2-methylpropoxy)non-5-en-2-yne is sourced from PubChem (CID 143727025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).