2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid

C13H14O7 — CID 124895090

IUPAC2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
SMILESCC(=O)Oc1ccccc1C(=O)OCCOCC(=O)O
InChIInChI=1S/C13H14O7/c1-9(14)20-11-5-3-2-4-10(11)13(17)19-7-6-18-8-12(15)16/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyAIPQCADIBGGRFG-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.87
Rot. Bonds7

About 2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid

2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid (PubChem CID 124895090) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
PubChem CID124895090
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Name2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
SMILESCC(=O)Oc1ccccc1C(=O)OCCOCC(=O)O
InChIInChI=1S/C13H14O7/c1-9(14)20-11-5-3-2-4-10(11)13(17)19-7-6-18-8-12(15)16/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyAIPQCADIBGGRFG-UHFFFAOYSA-N
XLogP0.87
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
CID 140799841
3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate
CID 155388021
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
ethyl 2-acetyloxybenzoate;pyridine
CID 174842838
2-[2-[2-[2-(2-phenylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2-phenylbenzoate
CID 23024567
[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate
CID 163829030
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid?
The IUPAC name of 2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid (CID 124895090) is 2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid?
The canonical SMILES for 2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid is CC(=O)Oc1ccccc1C(=O)OCCOCC(=O)O.
What is the InChIKey of 2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid?
The InChIKey is AIPQCADIBGGRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O7/c1-9(14)20-11-5-3-2-4-10(11)13(17)19-7-6-18-8-12(15)16/h2-5H,6-8H2,1H3,(H,15,16).
What are the key properties of 2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid?
2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid has a molecular weight of 282.25 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid is sourced from PubChem (CID 124895090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).