[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate

C17H9F23O3 — CID 151526100

IUPAC[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate
SMILESC=CC(=O)OC(O)CCC(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)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H9F23O3/c1-2-5(41)43-6(42)3-4-7(18,19)9(21,22)11(25,26)13(29,30)15(33,34)14(31,32)12(27,28)10(23,24)8(20,16(35,36)37)17(38,39)40/h2,6,42H,1,3-4H2
InChIKeyPVMILYDFVTVXSF-UHFFFAOYSA-N
MW698.21 g/mol
LogP7.73
Rot. Bonds13

About [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate

[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate (PubChem CID 151526100) has the molecular formula C17H9F23O3 and a molecular weight of 698.21 g/mol. Its IUPAC name is [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate
PubChem CID151526100
Molecular FormulaC17H9F23O3
Molecular Weight698.21 g/mol
Exact Mass698.02
IUPAC Name[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate
SMILESC=CC(=O)OC(O)CCC(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)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H9F23O3/c1-2-5(41)43-6(42)3-4-7(18,19)9(21,22)11(25,26)13(29,30)15(33,34)14(31,32)12(27,28)10(23,24)8(20,16(35,36)37)17(38,39)40/h2,6,42H,1,3-4H2
InChIKeyPVMILYDFVTVXSF-UHFFFAOYSA-N
XLogP7.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.21
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate with MolForge

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Related Compounds

(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate
CID 151340565
(6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate
CID 150825127
[4,4,5,5,6,6,7,7,8,9,9,10,10,11,11,11-hexadecafluoro-2-hydroxy-8-(trifluoromethyl)undecyl] prop-2-enoate
CID 175231890
[7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate
CID 172511249
[1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate
CID 152734803
5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol
CID 139903405
[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
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)propan-2-yl prop-2-enoate
CID 141096135
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
CID 97290991
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
[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

Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate?
The IUPAC name of [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate (CID 151526100) is [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate.
What is the SMILES notation for [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate?
The canonical SMILES for [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate is C=CC(=O)OC(O)CCC(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)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate?
The InChIKey is PVMILYDFVTVXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F23O3/c1-2-5(41)43-6(42)3-4-7(18,19)9(21,22)11(25,26)13(29,30)15(33,34)14(31,32)12(27,28)10(23,24)8(20,16(35,36)37)17(38,39)40/h2,6,42H,1,3-4H2.
What are the key properties of [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate?
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate has a molecular weight of 698.21 g/mol, XLogP of 7.73, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate is sourced from PubChem (CID 151526100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).