3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid

C26H26O11 — CID 88745023

IUPAC3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid
SMILESCC(=O)Oc1ccc(C(CC(=O)O)CC(=O)OC(=O)CC(CC(=O)O)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C26H26O11/c1-15(27)35-21-7-3-17(4-8-21)19(11-23(29)30)13-25(33)37-26(34)14-20(12-24(31)32)18-5-9-22(10-6-18)36-16(2)28/h3-10,19-20H,11-14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyROEIKJRHAALUEL-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.20
Rot. Bonds12

About 3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid

3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid (PubChem CID 88745023) has the molecular formula C26H26O11 and a molecular weight of 514.48 g/mol. Its IUPAC name is 3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid
PubChem CID88745023
Molecular FormulaC26H26O11
Molecular Weight514.48 g/mol
Exact Mass514.15
IUPAC Name3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid
SMILESCC(=O)Oc1ccc(C(CC(=O)O)CC(=O)OC(=O)CC(CC(=O)O)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C26H26O11/c1-15(27)35-21-7-3-17(4-8-21)19(11-23(29)30)13-25(33)37-26(34)14-20(12-24(31)32)18-5-9-22(10-6-18)36-16(2)28/h3-10,19-20H,11-14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyROEIKJRHAALUEL-UHFFFAOYSA-N
XLogP3.20
TPSA170.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetyloxyphenyl)-3-bromopropanoic acid
CID 164670147
3-(4-phenoxyphenyl)pentanedioic acid
CID 170564926
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol
CID 159102179
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
CID 95004375
[3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride
CID 44667842
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
[4-[cyano(hydroxy)methyl]phenyl] acetate
CID 57475214
3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid
CID 21068680
3-[4-(carboxymethoxy)phenyl]pentanoic acid
CID 101226373

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid?
The IUPAC name of 3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid (CID 88745023) is 3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid.
What is the SMILES notation for 3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid?
The canonical SMILES for 3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid is CC(=O)Oc1ccc(C(CC(=O)O)CC(=O)OC(=O)CC(CC(=O)O)c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of 3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid?
The InChIKey is ROEIKJRHAALUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O11/c1-15(27)35-21-7-3-17(4-8-21)19(11-23(29)30)13-25(33)37-26(34)14-20(12-24(31)32)18-5-9-22(10-6-18)36-16(2)28/h3-10,19-20H,11-14H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid?
3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid has a molecular weight of 514.48 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 88745023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).