1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate

C17H21F3O4 — CID 91691523

IUPAC1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate
SMILESCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C17H21F3O4/c1-4-5-6-7-10-23-15(21)17(2,3)16(22)24-12-9-8-11(18)13(19)14(12)20/h8-9H,4-7,10H2,1-3H3
InChIKeyCPJDZQLJOCBUTQ-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.16
Rot. Bonds8

About 1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate

1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate (PubChem CID 91691523) has the molecular formula C17H21F3O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate
PubChem CID91691523
Molecular FormulaC17H21F3O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate
SMILESCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C17H21F3O4/c1-4-5-6-7-10-23-15(21)17(2,3)16(22)24-12-9-8-11(18)13(19)14(12)20/h8-9H,4-7,10H2,1-3H3
InChIKeyCPJDZQLJOCBUTQ-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate (CID 91691523) is 1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate is CCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)c(F)c1F.
What is the InChIKey of 1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate?
The InChIKey is CPJDZQLJOCBUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4/c1-4-5-6-7-10-23-15(21)17(2,3)16(22)24-12-9-8-11(18)13(19)14(12)20/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate?
1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate has a molecular weight of 346.35 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91691523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).