octyl 2-(2,4,6-trimethylbenzoyl)hexanoate

C24H38O3 — CID 87923398

IUPACoctyl 2-(2,4,6-trimethylbenzoyl)hexanoate
SMILESCCCCCCCCOC(=O)C(CCCC)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H38O3/c1-6-8-10-11-12-13-15-27-24(26)21(14-9-7-2)23(25)22-19(4)16-18(3)17-20(22)5/h16-17,21H,6-15H2,1-5H3
InChIKeyYYNVQQWHEAAIEB-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.50
Rot. Bonds13

About octyl 2-(2,4,6-trimethylbenzoyl)hexanoate

octyl 2-(2,4,6-trimethylbenzoyl)hexanoate (PubChem CID 87923398) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is octyl 2-(2,4,6-trimethylbenzoyl)hexanoate.

Molecular Properties

Compound Nameoctyl 2-(2,4,6-trimethylbenzoyl)hexanoate
PubChem CID87923398
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Nameoctyl 2-(2,4,6-trimethylbenzoyl)hexanoate
SMILESCCCCCCCCOC(=O)C(CCCC)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H38O3/c1-6-8-10-11-12-13-15-27-24(26)21(14-9-7-2)23(25)22-19(4)16-18(3)17-20(22)5/h16-17,21H,6-15H2,1-5H3
InChIKeyYYNVQQWHEAAIEB-UHFFFAOYSA-N
XLogP6.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium
CID 158899311
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161319035
butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium
CID 162162036
oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate
CID 160672424
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
dioctyl 2-(6-bromohexyl)propanedioate
CID 171795814
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldecanoate;oxophosphane
CID 174399952
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane
CID 174399642

Frequently Asked Questions

What is the IUPAC name of octyl 2-(2,4,6-trimethylbenzoyl)hexanoate?
The IUPAC name of octyl 2-(2,4,6-trimethylbenzoyl)hexanoate (CID 87923398) is octyl 2-(2,4,6-trimethylbenzoyl)hexanoate.
What is the SMILES notation for octyl 2-(2,4,6-trimethylbenzoyl)hexanoate?
The canonical SMILES for octyl 2-(2,4,6-trimethylbenzoyl)hexanoate is CCCCCCCCOC(=O)C(CCCC)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of octyl 2-(2,4,6-trimethylbenzoyl)hexanoate?
The InChIKey is YYNVQQWHEAAIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-6-8-10-11-12-13-15-27-24(26)21(14-9-7-2)23(25)22-19(4)16-18(3)17-20(22)5/h16-17,21H,6-15H2,1-5H3.
What are the key properties of octyl 2-(2,4,6-trimethylbenzoyl)hexanoate?
octyl 2-(2,4,6-trimethylbenzoyl)hexanoate has a molecular weight of 374.57 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(2,4,6-trimethylbenzoyl)hexanoate is sourced from PubChem (CID 87923398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).