2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate

C19H14F21NO4 — CID 19784977

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=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)(F)C(F)(F)F
InChIInChI=1S/C19H14F21NO4/c1-7(2)8(42)44-6-4-41-9(43)45-5-3-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h1,3-6H2,2H3,(H,41,43)
InChIKeyWMMNWIYECWRHMV-UHFFFAOYSA-N
MW719.28 g/mol
LogP7.50
Rot. Bonds15

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate (PubChem CID 19784977) has the molecular formula C19H14F21NO4 and a molecular weight of 719.28 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate
PubChem CID19784977
Molecular FormulaC19H14F21NO4
Molecular Weight719.28 g/mol
Exact Mass719.06
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=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)(F)C(F)(F)F
InChIInChI=1S/C19H14F21NO4/c1-7(2)8(42)44-6-4-41-9(43)45-5-3-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h1,3-6H2,2H3,(H,41,43)
InChIKeyWMMNWIYECWRHMV-UHFFFAOYSA-N
XLogP7.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.28
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 13668201
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 13668202
2-(2,2,2-Trifluoroethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 13668204
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 13668205
2-(2,2,3,4,4,4-Hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 15724801
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecoxycarbonylamino)propan-2-yl 2-methylprop-2-enoate
CID 20075309
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctoxycarbonylamino)ethyl prop-2-enoate
CID 20075319
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 21299958
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate
CID 21299960
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecoxycarbonylamino)ethyl prop-2-enoate
CID 21299961
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecoxycarbonylamino)propyl prop-2-enoate
CID 22163282
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Nonadecafluorononoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 23324454

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate (CID 19784977) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=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)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate?
The InChIKey is WMMNWIYECWRHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F21NO4/c1-7(2)8(42)44-6-4-41-9(43)45-5-3-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h1,3-6H2,2H3,(H,41,43).
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate?
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate has a molecular weight of 719.28 g/mol, XLogP of 7.50, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 19784977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).