2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene

C8H11F3O — CID 91122464

IUPAC2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene
SMILESC=C(C)C=C(C)OCC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-6(2)4-7(3)12-5-8(9,10)11/h4H,1,5H2,2-3H3
InChIKeyQJFKPUHQGRMQQL-UHFFFAOYSA-N
MW180.17 g/mol
LogP3.05
Rot. Bonds3

About 2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene

2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene (PubChem CID 91122464) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene.

Molecular Properties

Compound Name2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene
PubChem CID91122464
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene
SMILESC=C(C)C=C(C)OCC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-6(2)4-7(3)12-5-8(9,10)11/h4H,1,5H2,2-3H3
InChIKeyQJFKPUHQGRMQQL-UHFFFAOYSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 53.05
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'}

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Related Compounds

1-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18671954
1,1,1-Trifluoro-5-methyl-2-propan-2-yloxyhexa-2,4-diene
CID 53650761
1-Methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 53942068
1,1,1-Trifluoro-2-ethoxy-5-methyl-2,4-hexadiene
CID 53942861
1-Trifluoromethyl-1-ethoxy-1,4-pentadiene
CID 54194461
1,1,1-Trifluoro-5-methyl-2-propoxyhexa-2,4-diene
CID 54524845
(4Z)-5-ethoxy-6,6,6-trifluorohexa-1,4-diene
CID 88746907
(2Z)-2-ethoxy-1,1,1-trifluoro-5-methylhexa-2,4-diene
CID 88768218
(2Z,5Z)-3-(difluoromethyl)-4-methylidene-2-[(2R)-pentan-2-yl]oxyhepta-2,5-diene
CID 90051411
3-(2,2-Difluoroethoxy)-9-methyldeca-3,5,6-triene
CID 91365851
3-(2,2,2-Trifluoroethoxy)pent-2-ene
CID 91508980
3-Ethoxy-6,6,6-trifluorohex-2-ene
CID 91542609

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene?
The IUPAC name of 2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene (CID 91122464) is 2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene.
What is the SMILES notation for 2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene?
The canonical SMILES for 2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene is C=C(C)C=C(C)OCC(F)(F)F.
What is the InChIKey of 2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene?
The InChIKey is QJFKPUHQGRMQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-6(2)4-7(3)12-5-8(9,10)11/h4H,1,5H2,2-3H3.
What are the key properties of 2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene?
2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene has a molecular weight of 180.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene is sourced from PubChem (CID 91122464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).