[(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate

C13H9F7O2 — CID 143575227

IUPAC[(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/C(C(=C)F)=C(F)/C(F)=C(\C(=C)F)C(F)(F)F
InChIInChI=1S/C13H9F7O2/c1-5(2)12(21)22-11(7(4)15)10(17)9(16)8(6(3)14)13(18,19)20/h1,3-4H2,2H3/b9-8-,11-10-
InChIKeyOPKMTYVKVCVQFX-XESWYYRISA-N
MW330.20 g/mol
LogP5.04
Rot. Bonds5

About [(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate

[(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate (PubChem CID 143575227) has the molecular formula C13H9F7O2 and a molecular weight of 330.20 g/mol. Its IUPAC name is [(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate
PubChem CID143575227
Molecular FormulaC13H9F7O2
Molecular Weight330.20 g/mol
Exact Mass330.05
IUPAC Name[(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/C(C(=C)F)=C(F)/C(F)=C(\C(=C)F)C(F)(F)F
InChIInChI=1S/C13H9F7O2/c1-5(2)12(21)22-11(7(4)15)10(17)9(16)8(6(3)14)13(18,19)20/h1,3-4H2,2H3/b9-8-,11-10-
InChIKeyOPKMTYVKVCVQFX-XESWYYRISA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.20
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate
CID 123536496
prop-1-en-2-yl 2-methylprop-2-enoate;silane
CID 173354947
(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate
CID 174727333
sodium;acetyl 2-methylprop-2-enoate;hydride
CID 174757857
2-methylprop-2-enoyloxymethanethioic S-acid
CID 175561499
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 161115014
1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-4-yl 2-methylprop-2-enoate
CID 141413005
1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138
N-[(2E)-4-fluoro-3-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine
CID 167254228
disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174917305
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608

Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate (CID 143575227) is [(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O/C(C(=C)F)=C(F)/C(F)=C(\C(=C)F)C(F)(F)F.
What is the InChIKey of [(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate?
The InChIKey is OPKMTYVKVCVQFX-XESWYYRISA-N. The full InChI is InChI=1S/C13H9F7O2/c1-5(2)12(21)22-11(7(4)15)10(17)9(16)8(6(3)14)13(18,19)20/h1,3-4H2,2H3/b9-8-,11-10-.
What are the key properties of [(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate?
[(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate has a molecular weight of 330.20 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z)-2,4,5,7-tetrafluoro-6-(trifluoromethyl)octa-1,3,5,7-tetraen-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 143575227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).