acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate

C16H18O8 — CID 123486670

IUPACacetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate
SMILESCC(=O)OCOC(=O)c1ccccc1C(COC(C)=O)OC(C)=O
InChIInChI=1S/C16H18O8/c1-10(17)21-8-15(24-12(3)19)13-6-4-5-7-14(13)16(20)23-9-22-11(2)18/h4-7,15H,8-9H2,1-3H3
InChIKeyQKVXBJXEVHJYCH-UHFFFAOYSA-N
MW338.31 g/mol
LogP1.53
Rot. Bonds7

About acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate

acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate (PubChem CID 123486670) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate.

Molecular Properties

Compound Nameacetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate
PubChem CID123486670
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Nameacetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate
SMILESCC(=O)OCOC(=O)c1ccccc1C(COC(C)=O)OC(C)=O
InChIInChI=1S/C16H18O8/c1-10(17)21-8-15(24-12(3)19)13-6-4-5-7-14(13)16(20)23-9-22-11(2)18/h4-7,15H,8-9H2,1-3H3
InChIKeyQKVXBJXEVHJYCH-UHFFFAOYSA-N
XLogP1.53
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-acetyloxy-2-(2-chlorophenyl)ethyl] acetate
CID 53355739
[2-acetyloxy-2-(4-phenylphenyl)ethyl] acetate
CID 135063866
2-[[2-[2-(phenoxymethoxy)propoxycarbonyl]phenoxy]methoxy]propyl 2-[2-acetyloxy-1-(phenoxymethoxy)ethyl]benzoate
CID 59827952
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978
2-[(1S)-1-acetyloxypentyl]benzoic acid
CID 71606428
2-(2-acetyloxypropoxycarbonyl)benzoic acid
CID 139316489
ethane;(2-hydroxybenzoyl)oxymethyl 2-hydroxybenzoate;methane
CID 159507892
triethylsilyl 2-(diacetyloxymethyl)benzoate
CID 162196820
[2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate
CID 59168438
[(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate
CID 135064135
[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate
CID 66823428
methyl 2-[acetyloxy(chloro)methyl]benzoate
CID 140615653

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate?
The IUPAC name of acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate (CID 123486670) is acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate.
What is the SMILES notation for acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate?
The canonical SMILES for acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate is CC(=O)OCOC(=O)c1ccccc1C(COC(C)=O)OC(C)=O.
What is the InChIKey of acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate?
The InChIKey is QKVXBJXEVHJYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O8/c1-10(17)21-8-15(24-12(3)19)13-6-4-5-7-14(13)16(20)23-9-22-11(2)18/h4-7,15H,8-9H2,1-3H3.
What are the key properties of acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate?
acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate has a molecular weight of 338.31 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate is sourced from PubChem (CID 123486670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).