1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate

C20H25F13O4 — CID 58185074

IUPAC1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate
SMILESCCCCOC(=O)C(C)CC(CC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H25F13O4/c1-4-6-8-36-13(34)11(3)10-12(5-2)14(35)37-9-7-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h11-12H,4-10H2,1-3H3
InChIKeyOOUFUPUVWGLXAU-UHFFFAOYSA-N
MW576.39 g/mol
LogP7.05
Rot. Bonds15

About 1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate

1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate (PubChem CID 58185074) has the molecular formula C20H25F13O4 and a molecular weight of 576.39 g/mol. Its IUPAC name is 1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate
PubChem CID58185074
Molecular FormulaC20H25F13O4
Molecular Weight576.39 g/mol
Exact Mass576.15
IUPAC Name1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate
SMILESCCCCOC(=O)C(C)CC(CC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H25F13O4/c1-4-6-8-36-13(34)11(3)10-12(5-2)14(35)37-9-7-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h11-12H,4-10H2,1-3H3
InChIKeyOOUFUPUVWGLXAU-UHFFFAOYSA-N
XLogP7.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.39
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
2-ethyl-4-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxycarbonyl]-6-methyl-7-oxo-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)heptanoic acid;methane
CID 157160728
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426023
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702
2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate
CID 168856397
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate
CID 58352218
1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426029
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate
CID 139714172
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate?
The IUPAC name of 1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate (CID 58185074) is 1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate is CCCCOC(=O)C(C)CC(CC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate?
The InChIKey is OOUFUPUVWGLXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F13O4/c1-4-6-8-36-13(34)11(3)10-12(5-2)14(35)37-9-7-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate?
1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate has a molecular weight of 576.39 g/mol, XLogP of 7.05, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate is sourced from PubChem (CID 58185074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).