2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane

C19H19F3O — CID 145389451

IUPAC2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane
SMILESC=C(C#CC(F)(F)F)/C=c1/ccc(C2CCC(C)OC2)cc1=C
InChIInChI=1S/C19H19F3O/c1-13(8-9-19(20,21)22)10-16-6-7-17(11-14(16)2)18-5-4-15(3)23-12-18/h6-7,10-11,15,18H,1-2,4-5,12H2,3H3/b16-10-
InChIKeyRVPVWSFKMKANGK-YBEGLDIGSA-N
MW320.35 g/mol
LogP3.28
Rot. Bonds2

About 2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane

2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane (PubChem CID 145389451) has the molecular formula C19H19F3O and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane.

Molecular Properties

Compound Name2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane
PubChem CID145389451
Molecular FormulaC19H19F3O
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane
SMILESC=C(C#CC(F)(F)F)/C=c1/ccc(C2CCC(C)OC2)cc1=C
InChIInChI=1S/C19H19F3O/c1-13(8-9-19(20,21)22)10-16-6-7-17(11-14(16)2)18-5-4-15(3)23-12-18/h6-7,10-11,15,18H,1-2,4-5,12H2,3H3/b16-10-
InChIKeyRVPVWSFKMKANGK-YBEGLDIGSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(1-But-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene
CID 86077598
5-(4-Ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane
CID 121476177
5-[2-(4-Ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane
CID 121476192
2-cyclohexyl-5-[(4Z,6Z)-3,8-difluoroocta-4,6-dien-1-yn-4-yl]oxane
CID 130281595
2-cyclohexyl-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]oxane
CID 134447530
2-cyclohexyl-5-[(2Z,4Z)-4,5-difluorohexa-2,4-dien-3-yl]oxane
CID 134447531
2-Methyl-5-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane
CID 137537814
2-(5-Fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyloxane
CID 143646700
(3Z)-9-butoxy-3,4-difluoro-6-methyl-5-methylidenedeca-1,3-diene
CID 144164043
(3Z)-3,4-difluoro-6-methyl-7-(3-methylheptan-2-yloxy)-5-methylidenehepta-1,3-diene
CID 144382864
1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane
CID 162563724
1,4-Dimethylcyclohexene;2,5-dimethyloxane;ethane;3-fluoro-4,7-dimethylcyclohepta-1,3,5-triene
CID 143114129

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane?
The IUPAC name of 2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane (CID 145389451) is 2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane.
What is the SMILES notation for 2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane?
The canonical SMILES for 2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane is C=C(C#CC(F)(F)F)/C=c1/ccc(C2CCC(C)OC2)cc1=C.
What is the InChIKey of 2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane?
The InChIKey is RVPVWSFKMKANGK-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H19F3O/c1-13(8-9-19(20,21)22)10-16-6-7-17(11-14(16)2)18-5-4-15(3)23-12-18/h6-7,10-11,15,18H,1-2,4-5,12H2,3H3/b16-10-.
What are the key properties of 2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane?
2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane has a molecular weight of 320.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane is sourced from PubChem (CID 145389451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).