[2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate

C23H38F6O4 — CID 537624

IUPAC[2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCC(OC(=O)C(F)(F)F)C(CCCCC(C)C)OC(=O)C(F)(F)F
InChIInChI=1S/C23H38F6O4/c1-4-5-6-7-8-9-10-11-15-18(32-20(30)22(24,25)26)19(16-13-12-14-17(2)3)33-21(31)23(27,28)29/h17-19H,4-16H2,1-3H3
InChIKeyXBAWBPISKQGYAK-UHFFFAOYSA-N
MW492.54 g/mol
LogP7.68
Rot. Bonds17

About [2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate

[2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate (PubChem CID 537624) has the molecular formula C23H38F6O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is [2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate
PubChem CID537624
Molecular FormulaC23H38F6O4
Molecular Weight492.54 g/mol
Exact Mass492.27
IUPAC Name[2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCC(OC(=O)C(F)(F)F)C(CCCCC(C)C)OC(=O)C(F)(F)F
InChIInChI=1S/C23H38F6O4/c1-4-5-6-7-8-9-10-11-15-18(32-20(30)22(24,25)26)19(16-13-12-14-17(2)3)33-21(31)23(27,28)29/h17-19H,4-16H2,1-3H3
InChIKeyXBAWBPISKQGYAK-UHFFFAOYSA-N
XLogP7.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate (CID 537624) is [2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate is CCCCCCCCCCC(OC(=O)C(F)(F)F)C(CCCCC(C)C)OC(=O)C(F)(F)F.
What is the InChIKey of [2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate?
The InChIKey is XBAWBPISKQGYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F6O4/c1-4-5-6-7-8-9-10-11-15-18(32-20(30)22(24,25)26)19(16-13-12-14-17(2)3)33-21(31)23(27,28)29/h17-19H,4-16H2,1-3H3.
What are the key properties of [2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate?
[2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate has a molecular weight of 492.54 g/mol, XLogP of 7.68, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-7-(2,2,2-trifluoroacetyl)oxyoctadecan-8-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 537624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).