1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate

C26H39F3O4 — CID 91736733

IUPAC1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(F)(F)F
InChIInChI=1S/C26H39F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-32-24(30)22-18-15-16-19-23(22)25(31)33-21-26(27,28)29/h15-16,18-19H,2-14,17,20-21H2,1H3
InChIKeyZQYUHKDMDZNFKX-UHFFFAOYSA-N
MW472.59 g/mol
LogP8.04
Rot. Bonds18

About 1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate

1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate (PubChem CID 91736733) has the molecular formula C26H39F3O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
PubChem CID91736733
Molecular FormulaC26H39F3O4
Molecular Weight472.59 g/mol
Exact Mass472.28
IUPAC Name1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(F)(F)F
InChIInChI=1S/C26H39F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-32-24(30)22-18-15-16-19-23(22)25(31)33-21-26(27,28)29/h15-16,18-19H,2-14,17,20-21H2,1H3
InChIKeyZQYUHKDMDZNFKX-UHFFFAOYSA-N
XLogP8.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 58.04
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-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate (CID 91736733) is 1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate?
The InChIKey is ZQYUHKDMDZNFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-32-24(30)22-18-15-16-19-23(22)25(31)33-21-26(27,28)29/h15-16,18-19H,2-14,17,20-21H2,1H3.
What are the key properties of 1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate?
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate has a molecular weight of 472.59 g/mol, XLogP of 8.04, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91736733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).