(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate

C13H9F15O2 — CID 142711382

IUPAC(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 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)C(C)C(F)(F)F
InChIInChI=1S/C13H9F15O2/c1-4(2)6(29)30-13(27,28)12(25,26)11(23,24)10(21,22)9(19,20)7(14,15)5(3)8(16,17)18/h5H,1H2,2-3H3
InChIKeyZOVMIWSBRZLSLL-UHFFFAOYSA-N
MW482.18 g/mol
LogP6.07
Rot. Bonds8

About (1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate

(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate (PubChem CID 142711382) has the molecular formula C13H9F15O2 and a molecular weight of 482.18 g/mol. Its IUPAC name is (1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate
PubChem CID142711382
Molecular FormulaC13H9F15O2
Molecular Weight482.18 g/mol
Exact Mass482.04
IUPAC Name(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 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)C(C)C(F)(F)F
InChIInChI=1S/C13H9F15O2/c1-4(2)6(29)30-13(27,28)12(25,26)11(23,24)10(21,22)9(19,20)7(14,15)5(3)8(16,17)18/h5H,1H2,2-3H3
InChIKeyZOVMIWSBRZLSLL-UHFFFAOYSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.18
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate
CID 54400013
(1,1,2,2,3,3-hexafluoro-4-methylpentyl) 2-methylprop-2-enoate
CID 150017799
1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
CID 71374003
[1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-8-(2,2,2-trifluoroethyl)undecyl] 2-methylprop-2-enoate
CID 151782399
(1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate
CID 139631410
2-methylprop-2-enoic acid;(4,4,4-trifluoro-2,3-dimethylbutan-2-yl) 2-methylprop-2-enoate
CID 159858483
1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate
CID 168875432
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
1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-4-yl 2-methylprop-2-enoate
CID 141413005
1,1,2,2,3,3,4,10,10,10-decafluorodecyl 2-methylprop-2-enoate
CID 139676594
(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate
CID 174727333
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl 2-methylprop-2-enoate
CID 87173391

Frequently Asked Questions

What is the IUPAC name of (1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate?
The IUPAC name of (1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate (CID 142711382) is (1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate?
The canonical SMILES for (1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 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)C(C)C(F)(F)F.
What is the InChIKey of (1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate?
The InChIKey is ZOVMIWSBRZLSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F15O2/c1-4(2)6(29)30-13(27,28)12(25,26)11(23,24)10(21,22)9(19,20)7(14,15)5(3)8(16,17)18/h5H,1H2,2-3H3.
What are the key properties of (1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate?
(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate has a molecular weight of 482.18 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate is sourced from PubChem (CID 142711382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).