(2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene

C9H13F3O — CID 154026455

IUPAC(2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene
SMILESCC/C(C)=C\C=C(/C)OC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-4-7(2)5-6-8(3)13-9(10,11)12/h5-6H,4H2,1-3H3/b7-5-,8-6+
InChIKeyDQEDDHHUEANWLY-CGXWXWIYSA-N
MW194.20 g/mol
LogP3.78
Rot. Bonds3

About (2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene

(2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene (PubChem CID 154026455) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is (2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene
PubChem CID154026455
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name(2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene
SMILESCC/C(C)=C\C=C(/C)OC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-4-7(2)5-6-8(3)13-9(10,11)12/h5-6H,4H2,1-3H3/b7-5-,8-6+
InChIKeyDQEDDHHUEANWLY-CGXWXWIYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 53.78
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

(2E,4Z)-4-ethyl-2-(trifluoromethoxy)hexa-2,4-diene
CID 144630019
2,5-dimethylhepta-2,4-diene
CID 54097255
2-(trifluoromethoxy)but-1-ene
CID 90210903
(2Z,4E)-N,5-dimethylhepta-2,4-dien-2-amine
CID 118534630
5-methyl-2-methylsulfanylhepta-2,4-diene
CID 123877694
(4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene
CID 88885973
(4E,6Z)-2,2,4,7-tetramethylnona-4,6-dienoic acid
CID 143769852
(5E)-2,6-dimethylocta-3,5-dien-2-ol
CID 6436463
(1E,3E,5E)-3-ethoxy-6-methylocta-1,3,5-trien-1-ol
CID 143183201
(Z)-3-methylpent-2-ene;(E)-3-methylpent-2-ene
CID 44630372
ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene
CID 143343003
(4E,6E)-4,7-dimethyl-1-phenyl-N-propylnona-4,6-dien-3-amine;ethane
CID 143834115

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene?
The IUPAC name of (2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene (CID 154026455) is (2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene.
What is the SMILES notation for (2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene?
The canonical SMILES for (2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene is CC/C(C)=C\C=C(/C)OC(F)(F)F.
What is the InChIKey of (2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene?
The InChIKey is DQEDDHHUEANWLY-CGXWXWIYSA-N. The full InChI is InChI=1S/C9H13F3O/c1-4-7(2)5-6-8(3)13-9(10,11)12/h5-6H,4H2,1-3H3/b7-5-,8-6+.
What are the key properties of (2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene?
(2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene has a molecular weight of 194.20 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene is sourced from PubChem (CID 154026455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).