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

C18H23F3O4 — CID 91723180

IUPAC1-O-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3O4/c1-2-3-4-5-12-24-16(22)10-11-17(23)25-13-14-6-8-15(9-7-14)18(19,20)21/h6-9H,2-5,10-13H2,1H3
InChIKeyMALRVBAKCNKPSW-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.65
Rot. Bonds10

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

1-O-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate (PubChem CID 91723180) has the molecular formula C18H23F3O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-O-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
PubChem CID91723180
Molecular FormulaC18H23F3O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name1-O-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3O4/c1-2-3-4-5-12-24-16(22)10-11-17(23)25-13-14-6-8-15(9-7-14)18(19,20)21/h6-9H,2-5,10-13H2,1H3
InChIKeyMALRVBAKCNKPSW-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.65
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-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The IUPAC name of 1-O-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate (CID 91723180) is 1-O-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate.
What is the SMILES notation for 1-O-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The canonical SMILES for 1-O-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate is CCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-O-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The InChIKey is MALRVBAKCNKPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O4/c1-2-3-4-5-12-24-16(22)10-11-17(23)25-13-14-6-8-15(9-7-14)18(19,20)21/h6-9H,2-5,10-13H2,1H3.
What are the key properties of 1-O-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
1-O-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate has a molecular weight of 360.37 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate is sourced from PubChem (CID 91723180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).