1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate

C15H13F15O2 — CID 168875432

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C15H13F15O2/c1-7(2)8(31)32-15(29,30)14(27,28)13(25,26)12(23,24)11(21,22)9(16,17)5-3-4-6-10(18,19)20/h1,3-6H2,2H3
InChIKeyMVKZNHPURVWPBM-UHFFFAOYSA-N
MW510.24 g/mol
LogP7.00
Rot. Bonds11

About 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate

1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate (PubChem CID 168875432) has the molecular formula C15H13F15O2 and a molecular weight of 510.24 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate
PubChem CID168875432
Molecular FormulaC15H13F15O2
Molecular Weight510.24 g/mol
Exact Mass510.07
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C15H13F15O2/c1-7(2)8(31)32-15(29,30)14(27,28)13(25,26)12(23,24)11(21,22)9(16,17)5-3-4-6-10(18,19)20/h1,3-6H2,2H3
InChIKeyMVKZNHPURVWPBM-UHFFFAOYSA-N
XLogP7.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.24
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

(1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate
CID 139631410
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
1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate
CID 87847189
1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate
CID 175790972
1,1,2,2,3,3,4,10,10,10-decafluorodecyl 2-methylprop-2-enoate
CID 139676594
1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate
CID 89413806
[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
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate
CID 151533404
1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate
CID 54400013
1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
CID 71374003
(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-hexafluoro-4-methylpentyl) 2-methylprop-2-enoate
CID 150017799

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate (CID 168875432) is 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 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)C(F)(F)CCCCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate?
The InChIKey is MVKZNHPURVWPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F15O2/c1-7(2)8(31)32-15(29,30)14(27,28)13(25,26)12(23,24)11(21,22)9(16,17)5-3-4-6-10(18,19)20/h1,3-6H2,2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate has a molecular weight of 510.24 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 1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate is sourced from PubChem (CID 168875432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).