2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate

C15H10F17NO4 — CID 23324463

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)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)F
InChIInChI=1S/C15H10F17NO4/c1-5(2)6(34)36-4-3-33-7(35)37-15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h1,3-4H2,2H3,(H,33,35)
InChIKeyCPMYUWNPZVPYTO-UHFFFAOYSA-N
MW591.21 g/mol
LogP5.80
Rot. Bonds11

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate (PubChem CID 23324463) has the molecular formula C15H10F17NO4 and a molecular weight of 591.21 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate
PubChem CID23324463
Molecular FormulaC15H10F17NO4
Molecular Weight591.21 g/mol
Exact Mass591.03
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)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)F
InChIInChI=1S/C15H10F17NO4/c1-5(2)6(34)36-4-3-33-7(35)37-15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h1,3-4H2,2H3,(H,33,35)
InChIKeyCPMYUWNPZVPYTO-UHFFFAOYSA-N
XLogP5.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.21
LogP ≤ 55.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate (CID 23324463) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)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)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate?
The InChIKey is CPMYUWNPZVPYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F17NO4/c1-5(2)6(34)36-4-3-33-7(35)37-15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h1,3-4H2,2H3,(H,33,35).
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate has a molecular weight of 591.21 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxycarbonylamino)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 23324463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).