[1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate

C26H40F6O8 — CID 87413828

IUPAC[1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC(C)(OC(=O)OC(C)(C)C)C(F)(F)F)C(C)CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C26H40F6O8/c1-15(2)18(33)36-17(12-13-23(10,25(27,28)29)39-19(34)37-21(4,5)6)16(3)14-24(11,26(30,31)32)40-20(35)38-22(7,8)9/h16-17H,1,12-14H2,2-11H3
InChIKeyFQUDJWHFBAWVRI-UHFFFAOYSA-N
MW594.59 g/mol
LogP7.83
Rot. Bonds10

About [1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate

[1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate (PubChem CID 87413828) has the molecular formula C26H40F6O8 and a molecular weight of 594.59 g/mol. Its IUPAC name is [1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate
PubChem CID87413828
Molecular FormulaC26H40F6O8
Molecular Weight594.59 g/mol
Exact Mass594.26
IUPAC Name[1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC(C)(OC(=O)OC(C)(C)C)C(F)(F)F)C(C)CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C26H40F6O8/c1-15(2)18(33)36-17(12-13-23(10,25(27,28)29)39-19(34)37-21(4,5)6)16(3)14-24(11,26(30,31)32)40-20(35)38-22(7,8)9/h16-17H,1,12-14H2,2-11H3
InChIKeyFQUDJWHFBAWVRI-UHFFFAOYSA-N
XLogP7.83
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate with MolForge

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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
1,4,4,4-tetrafluorobutyl 2-methylprop-2-enoate
CID 87071252
(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate
CID 139912990
[1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium
CID 163431506
[3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate
CID 134298038
(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate
CID 170129104
propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate
CID 89484769
(5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate
CID 139913005
[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate
CID 134298011
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873
1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid
CID 58491393
1,2,2,3,3,4,4,4-octafluorobutyl 2-methylprop-2-enoate
CID 22610830

Frequently Asked Questions

What is the IUPAC name of [1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate?
The IUPAC name of [1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate (CID 87413828) is [1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC(C)(OC(=O)OC(C)(C)C)C(F)(F)F)C(C)CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of [1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate?
The InChIKey is FQUDJWHFBAWVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F6O8/c1-15(2)18(33)36-17(12-13-23(10,25(27,28)29)39-19(34)37-21(4,5)6)16(3)14-24(11,26(30,31)32)40-20(35)38-22(7,8)9/h16-17H,1,12-14H2,2-11H3.
What are the key properties of [1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate?
[1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate has a molecular weight of 594.59 g/mol, XLogP of 7.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 87413828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).