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

C16H27F3O4 — CID 91708876

IUPAC1-O-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C16H27F3O4/c1-2-3-4-5-6-7-8-12-22-14(20)10-9-11-15(21)23-13-16(17,18)19/h2-13H2,1H3
InChIKeyAAQTYANFWTTWPP-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.56
Rot. Bonds13

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

1-O-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate (PubChem CID 91708876) has the molecular formula C16H27F3O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-O-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate.

Molecular Properties

Compound Name1-O-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
PubChem CID91708876
Molecular FormulaC16H27F3O4
Molecular Weight340.38 g/mol
Exact Mass340.19
IUPAC Name1-O-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C16H27F3O4/c1-2-3-4-5-6-7-8-12-22-14(20)10-9-11-15(21)23-13-16(17,18)19/h2-13H2,1H3
InChIKeyAAQTYANFWTTWPP-UHFFFAOYSA-N
XLogP4.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.56
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-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The IUPAC name of 1-O-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate (CID 91708876) is 1-O-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate.
What is the SMILES notation for 1-O-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The canonical SMILES for 1-O-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The InChIKey is AAQTYANFWTTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O4/c1-2-3-4-5-6-7-8-12-22-14(20)10-9-11-15(21)23-13-16(17,18)19/h2-13H2,1H3.
What are the key properties of 1-O-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
1-O-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate has a molecular weight of 340.38 g/mol, XLogP of 4.56, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 5-O-(2,2,2-trifluoroethyl) pentanedioate is sourced from PubChem (CID 91708876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).