[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate

C17H9F23O2 — CID 2776206

IUPAC[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(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/C17H9F23O2/c1-5(2)6(41)42-4-3-7(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/h1,3-4H2,2H3
InChIKeyPVMWMBHAEVDBQR-UHFFFAOYSA-N
MW682.21 g/mol
LogP8.41
Rot. Bonds12

About [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate (PubChem CID 2776206) has the molecular formula C17H9F23O2 and a molecular weight of 682.21 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate
PubChem CID2776206
Molecular FormulaC17H9F23O2
Molecular Weight682.21 g/mol
Exact Mass682.02
IUPAC Name[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(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/C17H9F23O2/c1-5(2)6(41)42-4-3-7(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/h1,3-4H2,2H3
InChIKeyPVMWMBHAEVDBQR-UHFFFAOYSA-N
XLogP8.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.21
LogP ≤ 58.41
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'}

Analyze [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,12,12,12-nonadecafluorododecyl 2-methylprop-2-enoate
CID 122657841
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 170852384
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate
CID 54159363
[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
3,3,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 2-methylprop-2-enoate
CID 122657835
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate
CID 122423662
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate
CID 139680979
[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
CID 135351657
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid
CID 86639890
[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 [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate (CID 2776206) is [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(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 [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate?
The InChIKey is PVMWMBHAEVDBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F23O2/c1-5(2)6(41)42-4-3-7(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/h1,3-4H2,2H3.
What are the key properties of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate?
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate has a molecular weight of 682.21 g/mol, XLogP of 8.41, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate is sourced from PubChem (CID 2776206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).