1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate

C22H39F3O4 — CID 91708882

IUPAC1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C22H39F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-28-20(26)16-15-17-21(27)29-19-22(23,24)25/h2-19H2,1H3
InChIKeyMBANVJJXQLOUSK-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.90
Rot. Bonds19

About 1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate

1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate (PubChem CID 91708882) has the molecular formula C22H39F3O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate.

Molecular Properties

Compound Name1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
PubChem CID91708882
Molecular FormulaC22H39F3O4
Molecular Weight424.54 g/mol
Exact Mass424.28
IUPAC Name1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C22H39F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-28-20(26)16-15-17-21(27)29-19-22(23,24)25/h2-19H2,1H3
InChIKeyMBANVJJXQLOUSK-UHFFFAOYSA-N
XLogP6.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.90
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-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The IUPAC name of 1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate (CID 91708882) is 1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate.
What is the SMILES notation for 1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The canonical SMILES for 1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate is CCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The InChIKey is MBANVJJXQLOUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-28-20(26)16-15-17-21(27)29-19-22(23,24)25/h2-19H2,1H3.
What are the key properties of 1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate has a molecular weight of 424.54 g/mol, XLogP of 6.90, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentadecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate is sourced from PubChem (CID 91708882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).