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

C13H19F3O3 — CID 134590702

IUPACmethyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate
SMILESC=C(/C(=C\C)C(F)(F)F)C(OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H19F3O3/c1-7-9(13(14,15)16)8(2)10(11(17)18-6)19-12(3,4)5/h7,10H,2H2,1,3-6H3/b9-7+
InChIKeyJLSADKSMYMWZOV-VQHVLOKHSA-N
MW280.29 g/mol
LogP3.41
Rot. Bonds4

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

methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate (PubChem CID 134590702) has the molecular formula C13H19F3O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate
PubChem CID134590702
Molecular FormulaC13H19F3O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Namemethyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate
SMILESC=C(/C(=C\C)C(F)(F)F)C(OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H19F3O3/c1-7-9(13(14,15)16)8(2)10(11(17)18-6)19-12(3,4)5/h7,10H,2H2,1,3-6H3/b9-7+
InChIKeyJLSADKSMYMWZOV-VQHVLOKHSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 4920698
Methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate
CID 123210530
(3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid
CID 123293891
Methyl 3-ethylidene-5-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-4,6-dienoate
CID 123381057
8-Methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid
CID 123828273
methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate
CID 153176887
ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate
CID 162726624
ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate
CID 169137435
methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323299
methyl (6R)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323300
methyl (2R,5Z)-5-ethylidene-4-(2-methylprop-1-enyl)-2-(trifluoromethyl)pyran-2-carboxylate
CID 101848478
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate
CID 162593829

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate?
The IUPAC name of methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate (CID 134590702) is methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate.
What is the SMILES notation for methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate?
The canonical SMILES for methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate is C=C(/C(=C\C)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)hex-4-enoate?
The InChIKey is JLSADKSMYMWZOV-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H19F3O3/c1-7-9(13(14,15)16)8(2)10(11(17)18-6)19-12(3,4)5/h7,10H,2H2,1,3-6H3/b9-7+.
What are the key properties of methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate?
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate has a molecular weight of 280.29 g/mol, XLogP of 3.41, 4 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)hex-4-enoate is sourced from PubChem (CID 134590702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).