2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate

C14H12F13NO4 — CID 21299960

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F13NO4/c1-2-7(29)31-6-4-28-8(30)32-5-3-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2H,1,3-6H2,(H,28,30)
InChIKeyQVYOPGKODYKNMJ-UHFFFAOYSA-N
MW505.23 g/mol
LogP4.57
Rot. Bonds11

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate (PubChem CID 21299960) has the molecular formula C14H12F13NO4 and a molecular weight of 505.23 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate
PubChem CID21299960
Molecular FormulaC14H12F13NO4
Molecular Weight505.23 g/mol
Exact Mass505.06
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F13NO4/c1-2-7(29)31-6-4-28-8(30)32-5-3-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2H,1,3-6H2,(H,28,30)
InChIKeyQVYOPGKODYKNMJ-UHFFFAOYSA-N
XLogP4.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.23
LogP ≤ 54.57
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-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-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-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate (CID 21299960) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate?
The InChIKey is QVYOPGKODYKNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F13NO4/c1-2-7(29)31-6-4-28-8(30)32-5-3-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2H,1,3-6H2,(H,28,30).
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate?
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate has a molecular weight of 505.23 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonylamino)ethyl prop-2-enoate is sourced from PubChem (CID 21299960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).