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

C16H19F3O4 — CID 91723204

IUPAC1-O-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
SMILESCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3O4/c1-2-3-10-22-14(20)8-9-15(21)23-11-12-4-6-13(7-5-12)16(17,18)19/h4-7H,2-3,8-11H2,1H3
InChIKeyHNLXZVWXOMQHCB-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.87
Rot. Bonds8

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

1-O-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate (PubChem CID 91723204) has the molecular formula C16H19F3O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is 1-O-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
PubChem CID91723204
Molecular FormulaC16H19F3O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Name1-O-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
SMILESCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3O4/c1-2-3-10-22-14(20)8-9-15(21)23-11-12-4-6-13(7-5-12)16(17,18)19/h4-7H,2-3,8-11H2,1H3
InChIKeyHNLXZVWXOMQHCB-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.87
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-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The IUPAC name of 1-O-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate (CID 91723204) is 1-O-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The canonical SMILES for 1-O-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate is CCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-O-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The InChIKey is HNLXZVWXOMQHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4/c1-2-3-10-22-14(20)8-9-15(21)23-11-12-4-6-13(7-5-12)16(17,18)19/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 1-O-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
1-O-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate has a molecular weight of 332.32 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate is sourced from PubChem (CID 91723204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).