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

C21H29F3O4 — CID 91691528

IUPAC1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C21H29F3O4/c1-4-5-6-7-8-9-10-11-14-27-19(25)21(2,3)20(26)28-16-13-12-15(22)17(23)18(16)24/h12-13H,4-11,14H2,1-3H3
InChIKeyVHBIIHDIEFWJOI-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.72
Rot. Bonds12

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

1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate (PubChem CID 91691528) has the molecular formula C21H29F3O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate
PubChem CID91691528
Molecular FormulaC21H29F3O4
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C21H29F3O4/c1-4-5-6-7-8-9-10-11-14-27-19(25)21(2,3)20(26)28-16-13-12-15(22)17(23)18(16)24/h12-13H,4-11,14H2,1-3H3
InChIKeyVHBIIHDIEFWJOI-UHFFFAOYSA-N
XLogP5.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.72
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'}

Analyze 1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate (CID 91691528) is 1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate is CCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)c(F)c1F.
What is the InChIKey of 1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate?
The InChIKey is VHBIIHDIEFWJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O4/c1-4-5-6-7-8-9-10-11-14-27-19(25)21(2,3)20(26)28-16-13-12-15(22)17(23)18(16)24/h12-13H,4-11,14H2,1-3H3.
What are the key properties of 1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate?
1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate has a molecular weight of 402.45 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 3-O-(2,3,4-trifluorophenyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91691528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).