[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate

C27H12F40O2 — CID 57170866

IUPAC[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)C(C(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)(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)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H12F40O2/c1-4-6(69-8(68)5(2)3)7(10(30,31)12(34,35)14(38,39)16(42,43)18(46,47)20(50,51)22(54,55)24(58,59)26(62,63)64)9(28,29)11(32,33)13(36,37)15(40,41)17(44,45)19(48,49)21(52,53)23(56,57)25(60,61)27(65,66)67/h6-7H,2,4H2,1,3H3
InChIKeyVKHGCYCVIZZPDL-UHFFFAOYSA-N
MW1128.31 g/mol
LogP14.43
Rot. Bonds21

About [5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate

[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate (PubChem CID 57170866) has the molecular formula C27H12F40O2 and a molecular weight of 1128.31 g/mol. Its IUPAC name is [5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate
PubChem CID57170866
Molecular FormulaC27H12F40O2
Molecular Weight1128.31 g/mol
Exact Mass1128.02
IUPAC Name[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)C(C(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)(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)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H12F40O2/c1-4-6(69-8(68)5(2)3)7(10(30,31)12(34,35)14(38,39)16(42,43)18(46,47)20(50,51)22(54,55)24(58,59)26(62,63)64)9(28,29)11(32,33)13(36,37)15(40,41)17(44,45)19(48,49)21(52,53)23(56,57)25(60,61)27(65,66)67/h6-7H,2,4H2,1,3H3
InChIKeyVKHGCYCVIZZPDL-UHFFFAOYSA-N
XLogP14.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.31
LogP ≤ 514.43
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 [5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate (CID 57170866) is [5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)C(C(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)(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)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate?
The InChIKey is VKHGCYCVIZZPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12F40O2/c1-4-6(69-8(68)5(2)3)7(10(30,31)12(34,35)14(38,39)16(42,43)18(46,47)20(50,51)22(54,55)24(58,59)26(62,63)64)9(28,29)11(32,33)13(36,37)15(40,41)17(44,45)19(48,49)21(52,53)23(56,57)25(60,61)27(65,66)67/h6-7H,2,4H2,1,3H3.
What are the key properties of [5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate?
[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate has a molecular weight of 1128.31 g/mol, XLogP of 14.43, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)tetradecan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 57170866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).