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

C16H10F19NO4 — CID 23324454

IUPAC2-(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
SMILESC=C(C)C(=O)OCCNC(=O)OC(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/C16H10F19NO4/c1-5(2)6(37)39-4-3-36-7(38)40-16(34,35)14(29,30)12(25,26)10(21,22)8(17,18)9(19,20)11(23,24)13(27,28)15(31,32)33/h1,3-4H2,2H3,(H,36,38)
InChIKeyKYABSLOHEWWZJG-UHFFFAOYSA-N
MW641.22 g/mol
LogP6.43
Rot. Bonds12

About 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

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 (PubChem CID 23324454) has the molecular formula C16H10F19NO4 and a molecular weight of 641.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID23324454
Molecular FormulaC16H10F19NO4
Molecular Weight641.22 g/mol
Exact Mass641.03
IUPAC Name2-(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
SMILESC=C(C)C(=O)OCCNC(=O)OC(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/C16H10F19NO4/c1-5(2)6(37)39-4-3-36-7(38)40-16(34,35)14(29,30)12(25,26)10(21,22)8(17,18)9(19,20)11(23,24)13(27,28)15(31,32)33/h1,3-4H2,2H3,(H,36,38)
InChIKeyKYABSLOHEWWZJG-UHFFFAOYSA-N
XLogP6.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.22
LogP ≤ 56.43
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-(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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCNC(=O)OC(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-(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?
The InChIKey is KYABSLOHEWWZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F19NO4/c1-5(2)6(37)39-4-3-36-7(38)40-16(34,35)14(29,30)12(25,26)10(21,22)8(17,18)9(19,20)11(23,24)13(27,28)15(31,32)33/h1,3-4H2,2H3,(H,36,38).
What are the key properties of 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?
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 has a molecular weight of 641.22 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23324454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).