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

C25H37F3O4 — CID 91723194

IUPAC1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-19-31-23(29)17-18-24(30)32-20-21-13-15-22(16-14-21)25(26,27)28/h13-16H,2-12,17-20H2,1H3
InChIKeyGVZCCAJDKKBQNV-UHFFFAOYSA-N
MW458.56 g/mol
LogP7.38
Rot. Bonds17

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

1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate (PubChem CID 91723194) has the molecular formula C25H37F3O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate.

Molecular Properties

Compound Name1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
PubChem CID91723194
Molecular FormulaC25H37F3O4
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Name1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-19-31-23(29)17-18-24(30)32-20-21-13-15-22(16-14-21)25(26,27)28/h13-16H,2-12,17-20H2,1H3
InChIKeyGVZCCAJDKKBQNV-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 57.38
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 1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The IUPAC name of 1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate (CID 91723194) is 1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate.
What is the SMILES notation for 1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The canonical SMILES for 1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate is CCCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The InChIKey is GVZCCAJDKKBQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-19-31-23(29)17-18-24(30)32-20-21-13-15-22(16-14-21)25(26,27)28/h13-16H,2-12,17-20H2,1H3.
What are the key properties of 1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate has a molecular weight of 458.56 g/mol, XLogP of 7.38, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tridecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate is sourced from PubChem (CID 91723194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).