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

C21H29F3O2 — CID 5353024

IUPACundecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H29F3O2/c1-2-3-4-5-6-7-8-9-10-16-26-20(25)15-14-18-12-11-13-19(17-18)21(22,23)24/h11-15,17H,2-10,16H2,1H3/b15-14+
InChIKeyLKWXCSBKAVHDCK-CCEZHUSRSA-N
MW370.45 g/mol
LogP6.79
Rot. Bonds12

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

undecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5353024) has the molecular formula C21H29F3O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is undecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameundecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5353024
Molecular FormulaC21H29F3O2
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Nameundecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H29F3O2/c1-2-3-4-5-6-7-8-9-10-16-26-20(25)15-14-18-12-11-13-19(17-18)21(22,23)24/h11-15,17H,2-10,16H2,1H3/b15-14+
InChIKeyLKWXCSBKAVHDCK-CCEZHUSRSA-N
XLogP6.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 56.79
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 undecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of undecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5353024) is undecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for undecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for undecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CCCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of undecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is LKWXCSBKAVHDCK-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H29F3O2/c1-2-3-4-5-6-7-8-9-10-16-26-20(25)15-14-18-12-11-13-19(17-18)21(22,23)24/h11-15,17H,2-10,16H2,1H3/b15-14+.
What are the key properties of undecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
undecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 370.45 g/mol, XLogP of 6.79, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5353024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).