1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate

C26H44F6O4 — CID 91741855

IUPAC1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C26H44F6O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-35-22(33)24(5-2,6-3)23(34)36-20-25(28,29)21(27)26(30,31)32/h21H,4-20H2,1-3H3
InChIKeyHSBULYJEOJVAFK-UHFFFAOYSA-N
MW534.62 g/mol
LogP8.51
Rot. Bonds21

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

1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate (PubChem CID 91741855) has the molecular formula C26H44F6O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate
PubChem CID91741855
Molecular FormulaC26H44F6O4
Molecular Weight534.62 g/mol
Exact Mass534.31
IUPAC Name1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C26H44F6O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-35-22(33)24(5-2,6-3)23(34)36-20-25(28,29)21(27)26(30,31)32/h21H,4-20H2,1-3H3
InChIKeyHSBULYJEOJVAFK-UHFFFAOYSA-N
XLogP8.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 58.51
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'}

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Related Compounds

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-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
CID 91693711
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91743763
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91694846
butyl 2,2,3,4,4,4-hexafluorobutyl carbonate
CID 112758192
1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate
CID 91742160
2-ethyl-2-hexadecoxycarbonylbutanoic acid
CID 54202097
2-ethyl-2-heptadecoxycarbonylbutanoic acid
CID 22468239

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate (CID 91741855) is 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate is CCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate?
The InChIKey is HSBULYJEOJVAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F6O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-35-22(33)24(5-2,6-3)23(34)36-20-25(28,29)21(27)26(30,31)32/h21H,4-20H2,1-3H3.
What are the key properties of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate?
1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate has a molecular weight of 534.62 g/mol, XLogP of 8.51, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91741855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).