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

C20H27F3O2 — CID 5353215

IUPACdecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H27F3O2/c1-2-3-4-5-6-7-8-9-15-25-19(24)14-13-17-11-10-12-18(16-17)20(21,22)23/h10-14,16H,2-9,15H2,1H3/b14-13+
InChIKeyBVYALUOSXKFCHD-BUHFOSPRSA-N
MW356.43 g/mol
LogP6.40
Rot. Bonds11

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

decyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5353215) has the molecular formula C20H27F3O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is decyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namedecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5353215
Molecular FormulaC20H27F3O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Namedecyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H27F3O2/c1-2-3-4-5-6-7-8-9-15-25-19(24)14-13-17-11-10-12-18(16-17)20(21,22)23/h10-14,16H,2-9,15H2,1H3/b14-13+
InChIKeyBVYALUOSXKFCHD-BUHFOSPRSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 56.40
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 decyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of decyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5353215) is decyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for decyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for decyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CCCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of decyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is BVYALUOSXKFCHD-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H27F3O2/c1-2-3-4-5-6-7-8-9-15-25-19(24)14-13-17-11-10-12-18(16-17)20(21,22)23/h10-14,16H,2-9,15H2,1H3/b14-13+.
What are the key properties of decyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
decyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 356.43 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5353215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).