[2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate

C24H28O5 — CID 90415366

IUPAC[2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate
SMILESCc1cc(C)c(C(=O)C(=O)OCC(C)C(C)COC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C24H28O5/c1-15-11-16(2)21(17(3)12-15)22(25)24(27)29-14-19(5)18(4)13-28-23(26)20-9-7-6-8-10-20/h6-12,18-19H,13-14H2,1-5H3
InChIKeyHUYCSUICGWDBGY-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.47
Rot. Bonds8

About [2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate

[2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate (PubChem CID 90415366) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is [2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate.

Molecular Properties

Compound Name[2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate
PubChem CID90415366
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name[2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate
SMILESCc1cc(C)c(C(=O)C(=O)OCC(C)C(C)COC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C24H28O5/c1-15-11-16(2)21(17(3)12-15)22(25)24(27)29-14-19(5)18(4)13-28-23(26)20-9-7-6-8-10-20/h6-12,18-19H,13-14H2,1-5H3
InChIKeyHUYCSUICGWDBGY-UHFFFAOYSA-N
XLogP4.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxyethyl benzoate
CID 90415182
[(2R)-2-phenylpropyl] benzoate
CID 101021839
(3-fluoro-2-methylpentyl) benzoate
CID 90717890
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-(2-hydroxy-4-methylphenyl)propyl benzoate
CID 132501075
1-benzoyloxypropan-2-yl(trimethyl)azanium
CID 24833435
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 90417879
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate?
The IUPAC name of [2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate (CID 90415366) is [2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate.
What is the SMILES notation for [2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate?
The canonical SMILES for [2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate is Cc1cc(C)c(C(=O)C(=O)OCC(C)C(C)COC(=O)c2ccccc2)c(C)c1.
What is the InChIKey of [2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate?
The InChIKey is HUYCSUICGWDBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5/c1-15-11-16(2)21(17(3)12-15)22(25)24(27)29-14-19(5)18(4)13-28-23(26)20-9-7-6-8-10-20/h6-12,18-19H,13-14H2,1-5H3.
What are the key properties of [2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate?
[2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate has a molecular weight of 396.48 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate is sourced from PubChem (CID 90415366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).