tridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C23H33F3O2 — CID 5353217

IUPACtridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H33F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-28-22(27)17-16-20-14-13-15-21(19-20)23(24,25)26/h13-17,19H,2-12,18H2,1H3/b17-16+
InChIKeyOEPZSYJJQMQICC-WUKNDPDISA-N
MW398.51 g/mol
LogP7.57
Rot. Bonds14

About tridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

tridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5353217) has the molecular formula C23H33F3O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is tridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nametridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5353217
Molecular FormulaC23H33F3O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Nametridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H33F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-28-22(27)17-16-20-14-13-15-21(19-20)23(24,25)26/h13-17,19H,2-12,18H2,1H3/b17-16+
InChIKeyOEPZSYJJQMQICC-WUKNDPDISA-N
XLogP7.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of tridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5353217) is tridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for tridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for tridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CCCCCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of tridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is OEPZSYJJQMQICC-WUKNDPDISA-N. The full InChI is InChI=1S/C23H33F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-28-22(27)17-16-20-14-13-15-21(19-20)23(24,25)26/h13-17,19H,2-12,18H2,1H3/b17-16+.
What are the key properties of tridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
tridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 398.51 g/mol, XLogP of 7.57, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5353217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).