methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate

C14H21F3O3 — CID 162593829

IUPACmethyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate
SMILESC=C(/C(=C\CC)C(F)(F)F)C(OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H21F3O3/c1-7-8-10(14(15,16)17)9(2)11(12(18)19-6)20-13(3,4)5/h8,11H,2,7H2,1,3-6H3/b10-8+
InChIKeyZJNWCHOMIIISLV-CSKARUKUSA-N
MW294.31 g/mol
LogP3.80
Rot. Bonds5

About methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate

methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate (PubChem CID 162593829) has the molecular formula C14H21F3O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate
PubChem CID162593829
Molecular FormulaC14H21F3O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Namemethyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate
SMILESC=C(/C(=C\CC)C(F)(F)F)C(OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H21F3O3/c1-7-8-10(14(15,16)17)9(2)11(12(18)19-6)20-13(3,4)5/h8,11H,2,7H2,1,3-6H3/b10-8+
InChIKeyZJNWCHOMIIISLV-CSKARUKUSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate?
The IUPAC name of methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate (CID 162593829) is methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate.
What is the SMILES notation for methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate?
The canonical SMILES for methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate is C=C(/C(=C\CC)C(F)(F)F)C(OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate?
The InChIKey is ZJNWCHOMIIISLV-CSKARUKUSA-N. The full InChI is InChI=1S/C14H21F3O3/c1-7-8-10(14(15,16)17)9(2)11(12(18)19-6)20-13(3,4)5/h8,11H,2,7H2,1,3-6H3/b10-8+.
What are the key properties of methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate?
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate has a molecular weight of 294.31 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate is sourced from PubChem (CID 162593829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).