2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid

C14H14O9 — CID 57315378

IUPAC2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid
SMILESCC(=O)Oc1ccc(OC(CC(=O)O)(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H14O9/c1-8(15)22-9-2-4-10(5-3-9)23-14(13(20)21,6-11(16)17)7-12(18)19/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyXCYDXFPGHCLJRX-UHFFFAOYSA-N
MW326.26 g/mol
LogP0.76
Rot. Bonds8

About 2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid

2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid (PubChem CID 57315378) has the molecular formula C14H14O9 and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid
PubChem CID57315378
Molecular FormulaC14H14O9
Molecular Weight326.26 g/mol
Exact Mass326.06
IUPAC Name2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid
SMILESCC(=O)Oc1ccc(OC(CC(=O)O)(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H14O9/c1-8(15)22-9-2-4-10(5-3-9)23-14(13(20)21,6-11(16)17)7-12(18)19/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyXCYDXFPGHCLJRX-UHFFFAOYSA-N
XLogP0.76
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetylperoxypropane-1,2,3-tricarboxylic acid
CID 174930883
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
phenyl acetate;hydroiodide
CID 172788123
potassium;2-acetyloxypropane-1,2,3-tricarboxylic acid;hydride
CID 175386311
(4-methylphenyl) acetate;zinc
CID 159589232
sodium;hydride;phenyl acetate
CID 159991718
(4-chlorophenyl) acetate
CID 13410
lithium;hydride;phenyl acetate
CID 173276859
3-(4-acetyloxyphenyl)-3-bromopropanoic acid
CID 164670147
(4-acetyloxyphenyl)-ethyl-diphenylphosphanium
CID 129074306
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
2-phenoxyacetic acid;phenyl acetate
CID 160680696

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid (CID 57315378) is 2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid is CC(=O)Oc1ccc(OC(CC(=O)O)(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid?
The InChIKey is XCYDXFPGHCLJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O9/c1-8(15)22-9-2-4-10(5-3-9)23-14(13(20)21,6-11(16)17)7-12(18)19/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid?
2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid has a molecular weight of 326.26 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 57315378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).