(1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate

C16H17F13O2 — CID 139631410

IUPAC(1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(C)C(F)(F)F
InChIInChI=1S/C16H17F13O2/c1-8(2)10(30)31-16(28,29)15(26,27)14(24,25)13(22,23)11(17,18)7-5-4-6-9(3)12(19,20)21/h9H,1,4-7H2,2-3H3
InChIKeyQRCWSJIAXCVJHG-UHFFFAOYSA-N
MW488.28 g/mol
LogP7.00
Rot. Bonds11

About (1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate

(1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate (PubChem CID 139631410) has the molecular formula C16H17F13O2 and a molecular weight of 488.28 g/mol. Its IUPAC name is (1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate
PubChem CID139631410
Molecular FormulaC16H17F13O2
Molecular Weight488.28 g/mol
Exact Mass488.10
IUPAC Name(1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(C)C(F)(F)F
InChIInChI=1S/C16H17F13O2/c1-8(2)10(30)31-16(28,29)15(26,27)14(24,25)13(22,23)11(17,18)7-5-4-6-9(3)12(19,20)21/h9H,1,4-7H2,2-3H3
InChIKeyQRCWSJIAXCVJHG-UHFFFAOYSA-N
XLogP7.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.28
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate
CID 168875432
1,1,2,2,3,3,4,10,10,10-decafluorodecyl 2-methylprop-2-enoate
CID 139676594
(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate
CID 142711382
1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate
CID 54400013
[1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-8-(2,2,2-trifluoroethyl)undecyl] 2-methylprop-2-enoate
CID 151782399
(1,1,2,2,3,3-hexafluoro-4-methylpentyl) 2-methylprop-2-enoate
CID 150017799
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate
CID 161190885
1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
CID 71374003
[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
(6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate
CID 175062743
(3-ethyl-4-methyldecan-3-yl) 2-methylprop-2-enoate
CID 164546755
[1,9-dihydroxy-1-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 156900264

Frequently Asked Questions

What is the IUPAC name of (1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate?
The IUPAC name of (1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate (CID 139631410) is (1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate?
The canonical SMILES for (1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(C)C(F)(F)F.
What is the InChIKey of (1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate?
The InChIKey is QRCWSJIAXCVJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F13O2/c1-8(2)10(30)31-16(28,29)15(26,27)14(24,25)13(22,23)11(17,18)7-5-4-6-9(3)12(19,20)21/h9H,1,4-7H2,2-3H3.
What are the key properties of (1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate?
(1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate has a molecular weight of 488.28 g/mol, XLogP of 7.00, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate is sourced from PubChem (CID 139631410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).