(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

C17H11F21O3 — CID 87169364

IUPAC(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
SMILESC=C(C)C(=O)OC(CO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H11F21O3/c1-5(2)7(40)41-6(4-39)3-8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h6,39H,1,3-4H2,2H3
InChIKeyLMTSNDISVLYJHD-UHFFFAOYSA-N
MW662.23 g/mol
LogP7.14
Rot. Bonds13

About (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

(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 (PubChem CID 87169364) has the molecular formula C17H11F21O3 and a molecular weight of 662.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87169364
Molecular FormulaC17H11F21O3
Molecular Weight662.23 g/mol
Exact Mass662.04
IUPAC Name(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
SMILESC=C(C)C(=O)OC(CO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H11F21O3/c1-5(2)7(40)41-6(4-39)3-8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h6,39H,1,3-4H2,2H3
InChIKeyLMTSNDISVLYJHD-UHFFFAOYSA-N
XLogP7.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.23
LogP ≤ 57.14
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 (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 with MolForge

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Related Compounds

[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-(2-methylprop-2-enoyloxy)dodecyl] 2-methylprop-2-enoate
CID 139878018
[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
[4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate
CID 21187250
(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate
CID 139918501
[4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 139821954
[6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate
CID 139912991
(5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate
CID 139913005
(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 2779093
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate
CID 54220239
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
CID 87169418
(1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate
CID 133065141

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C(=O)OC(CO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is LMTSNDISVLYJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F21O3/c1-5(2)7(40)41-6(4-39)3-8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h6,39H,1,3-4H2,2H3.
What are the key properties of (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?
(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 has a molecular weight of 662.23 g/mol, XLogP of 7.14, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87169364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).