(3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene

C8H11F3O — CID 174302119

IUPAC(3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene
SMILESC=C/C=C(/OC(F)(F)F)C(C)C
InChIInChI=1S/C8H11F3O/c1-4-5-7(6(2)3)12-8(9,10)11/h4-6H,1H2,2-3H3/b7-5+
InChIKeyHVVRYEYDANEOHE-FNORWQNLSA-N
MW180.17 g/mol
LogP3.25
Rot. Bonds3

About (3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene

(3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene (PubChem CID 174302119) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is (3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene.

Molecular Properties

Compound Name(3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene
PubChem CID174302119
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name(3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene
SMILESC=C/C=C(/OC(F)(F)F)C(C)C
InChIInChI=1S/C8H11F3O/c1-4-5-7(6(2)3)12-8(9,10)11/h4-6H,1H2,2-3H3/b7-5+
InChIKeyHVVRYEYDANEOHE-FNORWQNLSA-N
XLogP3.25
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 ≤ 53.25
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

ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene
CID 157037906
(3Z)-4-ethoxy-5-methylhexa-1,3-diene
CID 166091166
(3E,5Z)-5-methoxy-4-propan-2-ylhepta-1,3,5-triene
CID 126634449
3-ethyl-4-methyl-3-propan-2-ylpent-1-ene
CID 141443775
(3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene
CID 143902904
ethane;(3E)-4-ethyl-6,6,6-trifluoro-5-methylhexa-1,3-diene
CID 142269776
(3E)-4-ethyl-5-methylhexa-1,3-diene
CID 142915962
buta-1,3-diene;2-methylpropane
CID 161376198
(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene
CID 138486545
(3Z,5Z)-8,8,8-trifluoro-4,7-dimethylocta-1,3,5-triene
CID 142213266
trifluoromethyl prop-2-enoate
CID 10197737
(3E)-2-fluorohexa-3,5-dien-3-ol
CID 170094362

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene?
The IUPAC name of (3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene (CID 174302119) is (3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene.
What is the SMILES notation for (3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene?
The canonical SMILES for (3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene is C=C/C=C(/OC(F)(F)F)C(C)C.
What is the InChIKey of (3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene?
The InChIKey is HVVRYEYDANEOHE-FNORWQNLSA-N. The full InChI is InChI=1S/C8H11F3O/c1-4-5-7(6(2)3)12-8(9,10)11/h4-6H,1H2,2-3H3/b7-5+.
What are the key properties of (3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene?
(3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene has a molecular weight of 180.17 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene is sourced from PubChem (CID 174302119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).