1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate

C27H44F8O4 — CID 91743763

IUPAC1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C27H44F8O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-38-22(36)24(5-2,6-3)23(37)39-20-25(30,31)27(34,35)26(32,33)21(28)29/h21H,4-20H2,1-3H3
InChIKeyUVWLCYJQDOYLHS-UHFFFAOYSA-N
MW584.63 g/mol
LogP9.14
Rot. Bonds23

About 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate

1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate (PubChem CID 91743763) has the molecular formula C27H44F8O4 and a molecular weight of 584.63 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate
PubChem CID91743763
Molecular FormulaC27H44F8O4
Molecular Weight584.63 g/mol
Exact Mass584.31
IUPAC Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C27H44F8O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-38-22(36)24(5-2,6-3)23(37)39-20-25(30,31)27(34,35)26(32,33)21(28)29/h21H,4-20H2,1-3H3
InChIKeyUVWLCYJQDOYLHS-UHFFFAOYSA-N
XLogP9.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
CID 91693711
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91694846
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91741855
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate (CID 91743763) is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate is CCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate?
The InChIKey is UVWLCYJQDOYLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F8O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-38-22(36)24(5-2,6-3)23(37)39-20-25(30,31)27(34,35)26(32,33)21(28)29/h21H,4-20H2,1-3H3.
What are the key properties of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate?
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate has a molecular weight of 584.63 g/mol, XLogP of 9.14, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91743763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).