4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate

C23H33F3O4 — CID 91723192

IUPAC4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H33F3O4/c1-2-3-4-5-6-7-8-9-10-17-29-21(27)15-16-22(28)30-18-19-11-13-20(14-12-19)23(24,25)26/h11-14H,2-10,15-18H2,1H3
InChIKeyOUTJKTOMALBTRY-UHFFFAOYSA-N
MW430.51 g/mol
LogP6.60
Rot. Bonds15

About 4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate

4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate (PubChem CID 91723192) has the molecular formula C23H33F3O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate.

Molecular Properties

Compound Name4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate
PubChem CID91723192
Molecular FormulaC23H33F3O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H33F3O4/c1-2-3-4-5-6-7-8-9-10-17-29-21(27)15-16-22(28)30-18-19-11-13-20(14-12-19)23(24,25)26/h11-14H,2-10,15-18H2,1H3
InChIKeyOUTJKTOMALBTRY-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 56.60
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 4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate?
The IUPAC name of 4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate (CID 91723192) is 4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate.
What is the SMILES notation for 4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate?
The canonical SMILES for 4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate is CCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate?
The InChIKey is OUTJKTOMALBTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3O4/c1-2-3-4-5-6-7-8-9-10-17-29-21(27)15-16-22(28)30-18-19-11-13-20(14-12-19)23(24,25)26/h11-14H,2-10,15-18H2,1H3.
What are the key properties of 4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate?
4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate has a molecular weight of 430.51 g/mol, XLogP of 6.60, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[4-(trifluoromethyl)phenyl]methyl] 1-O-undecyl butanedioate is sourced from PubChem (CID 91723192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).