1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate

C26H31F3O4 — CID 91720345

IUPAC1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H31F3O4/c1-2-3-4-5-6-7-8-14-19-32-24(30)21-17-12-13-18-22(21)25(31)33-23(26(27,28)29)20-15-10-9-11-16-20/h9-13,15-18,23H,2-8,14,19H2,1H3
InChIKeyGTCCPYJZRRHZPZ-UHFFFAOYSA-N
MW464.52 g/mol
LogP7.44
Rot. Bonds13

About 1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate

1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (PubChem CID 91720345) has the molecular formula C26H31F3O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
PubChem CID91720345
Molecular FormulaC26H31F3O4
Molecular Weight464.52 g/mol
Exact Mass464.22
IUPAC Name1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H31F3O4/c1-2-3-4-5-6-7-8-14-19-32-24(30)21-17-12-13-18-22(21)25(31)33-23(26(27,28)29)20-15-10-9-11-16-20/h9-13,15-18,23H,2-8,14,19H2,1H3
InChIKeyGTCCPYJZRRHZPZ-UHFFFAOYSA-N
XLogP7.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (CID 91720345) is 1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is CCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The InChIKey is GTCCPYJZRRHZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O4/c1-2-3-4-5-6-7-8-14-19-32-24(30)21-17-12-13-18-22(21)25(31)33-23(26(27,28)29)20-15-10-9-11-16-20/h9-13,15-18,23H,2-8,14,19H2,1H3.
What are the key properties of 1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate has a molecular weight of 464.52 g/mol, XLogP of 7.44, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).