[6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate

C14H15F11O3 — CID 139912991

IUPAC[6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CO)CCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F11O3/c1-7(2)9(27)28-8(6-26)4-3-5-10(15,16)12(18,19)11(17,13(20,21)22)14(23,24)25/h8,26H,1,3-6H2,2H3
InChIKeyBVNCLVOADCDXOE-UHFFFAOYSA-N
MW440.25 g/mol
LogP4.74
Rot. Bonds9

About [6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate

[6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate (PubChem CID 139912991) has the molecular formula C14H15F11O3 and a molecular weight of 440.25 g/mol. Its IUPAC name is [6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate
PubChem CID139912991
Molecular FormulaC14H15F11O3
Molecular Weight440.25 g/mol
Exact Mass440.08
IUPAC Name[6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CO)CCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F11O3/c1-7(2)9(27)28-8(6-26)4-3-5-10(15,16)12(18,19)11(17,13(20,21)22)14(23,24)25/h8,26H,1,3-6H2,2H3
InChIKeyBVNCLVOADCDXOE-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.25
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-hexadecafluoro-1-hydroxy-12-(trifluoromethyl)tridecan-2-yl] 2-methylprop-2-enoate
CID 139912969
(5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate
CID 139913005
[4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 139821954
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-1-hydroxytridecan-2-yl) 2-methylprop-2-enoate
CID 87169364
7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate
CID 90250884
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate
CID 2776206
[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-2-hydroxy-13-(trifluoromethyl)tetradecyl] 2-methylprop-2-enoate
CID 139913014
[2-(2,2-difluoropropanoyloxy)-5,5,6,6,7,7,7-heptafluoroheptyl] 2-methylprop-2-enoate
CID 121357291
[4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate
CID 21187250
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 97290989
2,17-dimethyloctadecan-9-yl 2-methylprop-2-enoate
CID 142686582
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631

Frequently Asked Questions

What is the IUPAC name of [6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate (CID 139912991) is [6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CO)CCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate?
The InChIKey is BVNCLVOADCDXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F11O3/c1-7(2)9(27)28-8(6-26)4-3-5-10(15,16)12(18,19)11(17,13(20,21)22)14(23,24)25/h8,26H,1,3-6H2,2H3.
What are the key properties of [6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate?
[6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate has a molecular weight of 440.25 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 139912991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).