6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid

C22H37F3O6 — CID 21317557

IUPAC6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid
SMILESCCOC(=O)CCCCCCC(CCCC(CCCCC(F)(F)F)OC(C)=O)C(=O)O
InChIInChI=1S/C22H37F3O6/c1-3-30-20(27)15-7-5-4-6-11-18(21(28)29)12-10-14-19(31-17(2)26)13-8-9-16-22(23,24)25/h18-19H,3-16H2,1-2H3,(H,28,29)
InChIKeyUUOLMOANFHVKFP-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.82
Rot. Bonds18

About 6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid

6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid (PubChem CID 21317557) has the molecular formula C22H37F3O6 and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid.

Molecular Properties

Compound Name6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid
PubChem CID21317557
Molecular FormulaC22H37F3O6
Molecular Weight454.53 g/mol
Exact Mass454.25
IUPAC Name6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid
SMILESCCOC(=O)CCCCCCC(CCCC(CCCCC(F)(F)F)OC(C)=O)C(=O)O
InChIInChI=1S/C22H37F3O6/c1-3-30-20(27)15-7-5-4-6-11-18(21(28)29)12-10-14-19(31-17(2)26)13-8-9-16-22(23,24)25/h18-19H,3-16H2,1-2H3,(H,28,29)
InChIKeyUUOLMOANFHVKFP-UHFFFAOYSA-N
XLogP5.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 5463971
Isostearyl Sebacate
CID 23088298
Heptylundecyl Hydroxystearate
CID 71587273
Octadecanoic acid, 12-hydroxy-, 2-octyldodecyl ester
CID 53428244
6-Methyl-3-(3-methylbutyl)heptan-2-yl tetradecanoate
CID 44629799
Heptadecanoic acid, 8-acetyl-12-hydroxy-
CID 12042400
12-Hydroxy-8-(hydroxymethyl)heptadecanoic acid
CID 20322214
8-Acetyl-12-hydroxynonadecanoic acid
CID 20322218
12-Hydroxy-8-propanoylheptadecanoic acid
CID 20322247
12-Hydroxy-8-(1-hydroxyethyl)heptadecanoic acid
CID 20322272
(12R)-8-acetyl-12-hydroxyheptadecanoic acid
CID 22794305
(12S)-8-acetyl-12-hydroxyheptadecanoic acid
CID 22794306

Frequently Asked Questions

What is the IUPAC name of 6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid?
The IUPAC name of 6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid (CID 21317557) is 6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid.
What is the SMILES notation for 6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid?
The canonical SMILES for 6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid is CCOC(=O)CCCCCCC(CCCC(CCCCC(F)(F)F)OC(C)=O)C(=O)O.
What is the InChIKey of 6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid?
The InChIKey is UUOLMOANFHVKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3O6/c1-3-30-20(27)15-7-5-4-6-11-18(21(28)29)12-10-14-19(31-17(2)26)13-8-9-16-22(23,24)25/h18-19H,3-16H2,1-2H3,(H,28,29).
What are the key properties of 6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid?
6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.82, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxy-2-(7-ethoxy-7-oxoheptyl)-11,11,11-trifluoroundecanoic acid is sourced from PubChem (CID 21317557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).