(3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene

C7H9F3O — CID 143902904

IUPAC(3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene
SMILESC=C/C(C)=C(\C)OC(F)(F)F
InChIInChI=1S/C7H9F3O/c1-4-5(2)6(3)11-7(8,9)10/h4H,1H2,2-3H3/b6-5+
InChIKeyPNHWREJEYHXYIL-AATRIKPKSA-N
MW166.14 g/mol
LogP3.00
Rot. Bonds2

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

(3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene (PubChem CID 143902904) has the molecular formula C7H9F3O and a molecular weight of 166.14 g/mol. Its IUPAC name is (3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene.

Molecular Properties

Compound Name(3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene
PubChem CID143902904
Molecular FormulaC7H9F3O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name(3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene
SMILESC=C/C(C)=C(\C)OC(F)(F)F
InChIInChI=1S/C7H9F3O/c1-4-5(2)6(3)11-7(8,9)10/h4H,1H2,2-3H3/b6-5+
InChIKeyPNHWREJEYHXYIL-AATRIKPKSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 53.00
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)-3,8-dimethyl-6-methylidene-2-(trifluoromethoxy)nona-2,4-diene
CID 143344039
(3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene
CID 145431433
O-[(2Z)-3-methylpenta-2,4-dien-2-yl]hydroxylamine
CID 89307722
trifluoromethyl prop-2-enoate
CID 10197737
ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene
CID 157037906
3,4-dimethylpenta-1,3-diene
CID 6713443
(3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene
CID 174302119
(3Z,5Z)-3,5-dimethyl-4-propan-2-ylhepta-1,3,5-triene
CID 143832543
(1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine
CID 138703095
(3E,5E)-3,4-dimethyl-5-(trifluoromethyl)octa-1,3,5,7-tetraene
CID 144776103
CID 87608976
CID 87608976
1,1-dimethoxy-2-methylbuta-1,3-diene
CID 11116083

Frequently Asked Questions

What is the IUPAC name of (3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene?
The IUPAC name of (3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene (CID 143902904) is (3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene.
What is the SMILES notation for (3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene?
The canonical SMILES for (3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene is C=C/C(C)=C(\C)OC(F)(F)F.
What is the InChIKey of (3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene?
The InChIKey is PNHWREJEYHXYIL-AATRIKPKSA-N. The full InChI is InChI=1S/C7H9F3O/c1-4-5(2)6(3)11-7(8,9)10/h4H,1H2,2-3H3/b6-5+.
What are the key properties of (3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene?
(3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene has a molecular weight of 166.14 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene is sourced from PubChem (CID 143902904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).