1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate

C22H30F11NO5 — CID 58352218

IUPAC1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate
SMILESCCC(CC(CC(C)(C)C(=O)OC)C(=O)N(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H30F11NO5/c1-7-12(10-13(14(35)34(4)5)11-17(2,3)16(37)38-6)15(36)39-9-8-18(23,24)19(25,26)20(27,28)21(29,30)22(31,32)33/h12-13H,7-11H2,1-6H3
InChIKeyFUBVOWZFXPMLEC-UHFFFAOYSA-N
MW597.46 g/mol
LogP5.73
Rot. Bonds14

About 1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate

1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate (PubChem CID 58352218) has the molecular formula C22H30F11NO5 and a molecular weight of 597.46 g/mol. Its IUPAC name is 1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate.

Molecular Properties

Compound Name1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate
PubChem CID58352218
Molecular FormulaC22H30F11NO5
Molecular Weight597.46 g/mol
Exact Mass597.19
IUPAC Name1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate
SMILESCCC(CC(CC(C)(C)C(=O)OC)C(=O)N(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H30F11NO5/c1-7-12(10-13(14(35)34(4)5)11-17(2,3)16(37)38-6)15(36)39-9-8-18(23,24)19(25,26)20(27,28)21(29,30)22(31,32)33/h12-13H,7-11H2,1-6H3
InChIKeyFUBVOWZFXPMLEC-UHFFFAOYSA-N
XLogP5.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.46
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
CID 88547820
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-ethylcarbamate
CID 173413650
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-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
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
CID 86219112
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-aminocarbamate
CID 177125212
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate?
The IUPAC name of 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) is 1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate.
What is the SMILES notation for 1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate?
The canonical SMILES for 1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate is CCC(CC(CC(C)(C)C(=O)OC)C(=O)N(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate?
The InChIKey is FUBVOWZFXPMLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F11NO5/c1-7-12(10-13(14(35)34(4)5)11-17(2,3)16(37)38-6)15(36)39-9-8-18(23,24)19(25,26)20(27,28)21(29,30)22(31,32)33/h12-13H,7-11H2,1-6H3.
What are the key properties of 1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate?
1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate has a molecular weight of 597.46 g/mol, XLogP of 5.73, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 7-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-(dimethylcarbamoyl)-6-ethyl-2,2-dimethylheptanedioate is sourced from PubChem (CID 58352218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).