2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate

C17H22F6O5 — CID 166786576

IUPAC2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate
SMILESC=C(C)C(=O)OC(=O)/C(C)=C\CC(C)CC(O)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H22F6O5/c1-9(2)13(25)28-14(26)11(4)6-5-10(3)7-12(24)8-15(27,16(18,19)20)17(21,22)23/h6,10,12,24,27H,1,5,7-8H2,2-4H3/b11-6-
InChIKeyZQMVJXMRRUTIIF-WDZFZDKYSA-N
MW420.35 g/mol
LogP3.60
Rot. Bonds8

About 2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate

2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate (PubChem CID 166786576) has the molecular formula C17H22F6O5 and a molecular weight of 420.35 g/mol. Its IUPAC name is 2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate
PubChem CID166786576
Molecular FormulaC17H22F6O5
Molecular Weight420.35 g/mol
Exact Mass420.14
IUPAC Name2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate
SMILESC=C(C)C(=O)OC(=O)/C(C)=C\CC(C)CC(O)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H22F6O5/c1-9(2)13(25)28-14(26)11(4)6-5-10(3)7-12(24)8-15(27,16(18,19)20)17(21,22)23/h6,10,12,24,27H,1,5,7-8H2,2-4H3/b11-6-
InChIKeyZQMVJXMRRUTIIF-WDZFZDKYSA-N
XLogP3.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
CID 118200750
2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate
CID 174410729
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
2-methylprop-2-enoyl 5-(dimethylamino)-2-methylpent-2-enoate
CID 174390387
bis(2-methylprop-2-enoyl) 2,4-dimethyl-5-methylidenehex-2-enedioate
CID 88641732
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 118200746
1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol
CID 170140135
5,5,5-trifluoro-2-methyl-4-(trifluoromethyl)pentane-1,4-diol
CID 25179063
[6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 89359573
2-methylprop-2-enoyl (2S)-2-amino-4-methylpentanoate
CID 175101609
(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 2779093
[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate?
The IUPAC name of 2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate (CID 166786576) is 2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate.
What is the SMILES notation for 2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate?
The canonical SMILES for 2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate is C=C(C)C(=O)OC(=O)/C(C)=C\CC(C)CC(O)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate?
The InChIKey is ZQMVJXMRRUTIIF-WDZFZDKYSA-N. The full InChI is InChI=1S/C17H22F6O5/c1-9(2)13(25)28-14(26)11(4)6-5-10(3)7-12(24)8-15(27,16(18,19)20)17(21,22)23/h6,10,12,24,27H,1,5,7-8H2,2-4H3/b11-6-.
What are the key properties of 2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate?
2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate has a molecular weight of 420.35 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate is sourced from PubChem (CID 166786576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).