[5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate

C26H30O9 — CID 90306811

IUPAC[5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCCC(=O)OCOC(=O)COCCOC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30O9/c1-19-6-10-21(11-7-19)25(29)32-14-4-3-5-23(27)34-18-35-24(28)17-31-15-16-33-26(30)22-12-8-20(2)9-13-22/h6-13H,3-5,14-18H2,1-2H3
InChIKeyNLWKUEHAHMMXNR-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.55
Rot. Bonds14

About [5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate

[5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate (PubChem CID 90306811) has the molecular formula C26H30O9 and a molecular weight of 486.52 g/mol. Its IUPAC name is [5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate.

Molecular Properties

Compound Name[5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate
PubChem CID90306811
Molecular FormulaC26H30O9
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Name[5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCCC(=O)OCOC(=O)COCCOC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30O9/c1-19-6-10-21(11-7-19)25(29)32-14-4-3-5-23(27)34-18-35-24(28)17-31-15-16-33-26(30)22-12-8-20(2)9-13-22/h6-13H,3-5,14-18H2,1-2H3
InChIKeyNLWKUEHAHMMXNR-UHFFFAOYSA-N
XLogP3.55
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate
CID 90306797
5-oxononyl 4-methylbenzoate
CID 102035824
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
triacontyl 4-methylbenzoate
CID 151561667
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542
6-methoxyhexanoyloxymethyl 4-acetylbenzoate
CID 23396590
2-[2-(2-methoxyethoxy)ethoxy]ethyl 11-(4-methylphenoxy)undecanoate
CID 23522622
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
CID 170523791
ethane;ethyl 4-methylbenzoate
CID 142095143
1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate
CID 171581163
pent-4-enyl 4-methylbenzoate
CID 176964104

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate?
The IUPAC name of [5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate (CID 90306811) is [5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate.
What is the SMILES notation for [5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate?
The canonical SMILES for [5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate is Cc1ccc(C(=O)OCCCCC(=O)OCOC(=O)COCCOC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate?
The InChIKey is NLWKUEHAHMMXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O9/c1-19-6-10-21(11-7-19)25(29)32-14-4-3-5-23(27)34-18-35-24(28)17-31-15-16-33-26(30)22-12-8-20(2)9-13-22/h6-13H,3-5,14-18H2,1-2H3.
What are the key properties of [5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate?
[5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate has a molecular weight of 486.52 g/mol, XLogP of 3.55, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-[2-(4-methylbenzoyl)oxyethoxy]acetyl]oxymethoxy]-5-oxopentyl] 4-methylbenzoate is sourced from PubChem (CID 90306811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).