[2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate

C24H26O8 — CID 90306797

IUPAC[2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)OCCCCOC(=O)COC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H26O8/c1-17-5-9-19(10-6-17)23(27)31-15-21(25)29-13-3-4-14-30-22(26)16-32-24(28)20-11-7-18(2)8-12-20/h5-12H,3-4,13-16H2,1-2H3
InChIKeyZDVQSMNWXKFRMF-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.18
Rot. Bonds11

About [2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate

[2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate (PubChem CID 90306797) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is [2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate
PubChem CID90306797
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name[2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)OCCCCOC(=O)COC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H26O8/c1-17-5-9-19(10-6-17)23(27)31-15-21(25)29-13-3-4-14-30-22(26)16-32-24(28)20-11-7-18(2)8-12-20/h5-12H,3-4,13-16H2,1-2H3
InChIKeyZDVQSMNWXKFRMF-UHFFFAOYSA-N
XLogP3.18
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

triacontyl 4-methylbenzoate
CID 151561667
[5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate
CID 90306811
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
5-oxononyl 4-methylbenzoate
CID 102035824
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
pent-4-enyl 4-methylbenzoate
CID 176964104
(2-ethoxy-2-oxoethyl) 4-phenylbenzoate
CID 78788675
(2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 18281811
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
3-(propylamino)propyl 4-methylbenzoate
CID 82532730

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate (CID 90306797) is [2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)OCCCCOC(=O)COC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is ZDVQSMNWXKFRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8/c1-17-5-9-19(10-6-17)23(27)31-15-21(25)29-13-3-4-14-30-22(26)16-32-24(28)20-11-7-18(2)8-12-20/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of [2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate?
[2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate has a molecular weight of 442.46 g/mol, XLogP of 3.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 90306797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).