methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate

C9H9F7O3 — CID 163439674

IUPACmethyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate
SMILESCOC(=O)/C(C)=C(\C)C(F)(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9F7O3/c1-4(6(17)18-3)5(2)7(10,8(11,12)13)19-9(14,15)16/h1-3H3/b5-4+
InChIKeyAXLMDWZYSKJJPF-SNAWJCMRSA-N
MW298.15 g/mol
LogP3.26
Rot. Bonds3

About methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate

methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate (PubChem CID 163439674) has the molecular formula C9H9F7O3 and a molecular weight of 298.15 g/mol. Its IUPAC name is methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate
PubChem CID163439674
Molecular FormulaC9H9F7O3
Molecular Weight298.15 g/mol
Exact Mass298.04
IUPAC Namemethyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate
SMILESCOC(=O)/C(C)=C(\C)C(F)(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9F7O3/c1-4(6(17)18-3)5(2)7(10,8(11,12)13)19-9(14,15)16/h1-3H3/b5-4+
InChIKeyAXLMDWZYSKJJPF-SNAWJCMRSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate
CID 71411375
ethyl (E)-3-ethoxy-2,4,4,5,5,5-hexafluoropent-2-enoate
CID 101696747
Dimethyl perfluoro(2,4,4-trimethylglutaconate)
CID 129806451
t-Butyl perfluoro-2-methylpent-2-enoate
CID 129879905
cis-Dimethyl perfluoro(4-methyl-2-pentene)dioate
CID 3036399
2-Pentenedioic acid, 2,3,4-trifluoro-4-(trifluoromethyl)-, dimethyl ester, (E)-
CID 6432688
Methyl (2E)-4,4,5,5,6,6,6-heptafluoro-2-methyl-2-hexenoate
CID 10107052
ethyl (E)-2-fluoro-3-(trifluoromethyl)hept-2-enoate
CID 10705310
diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate
CID 12540849
Dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate
CID 23262386
Methyl 5,5,5-trifluoro-2-methylpent-2-enoate
CID 56999038
5-O-tert-butyl 1-O-methyl (E)-2,3-difluoropent-2-enedioate
CID 59912394

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate?
The IUPAC name of methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate (CID 163439674) is methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate.
What is the SMILES notation for methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate?
The canonical SMILES for methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate is COC(=O)/C(C)=C(\C)C(F)(OC(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate?
The InChIKey is AXLMDWZYSKJJPF-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H9F7O3/c1-4(6(17)18-3)5(2)7(10,8(11,12)13)19-9(14,15)16/h1-3H3/b5-4+.
What are the key properties of methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate?
methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate has a molecular weight of 298.15 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate is sourced from PubChem (CID 163439674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).