methyl 3,5-diacetyloxybenzoate

C12H12O6 — CID 7474700

IUPACmethyl 3,5-diacetyloxybenzoate
SMILESCOC(=O)c1cc(OC(C)=O)cc(OC(C)=O)c1
InChIInChI=1S/C12H12O6/c1-7(13)17-10-4-9(12(15)16-3)5-11(6-10)18-8(2)14/h4-6H,1-3H3
InChIKeyXZEYNOHQYSXYEQ-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.32
Rot. Bonds3

About methyl 3,5-diacetyloxybenzoate

methyl 3,5-diacetyloxybenzoate (PubChem CID 7474700) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is methyl 3,5-diacetyloxybenzoate.

Molecular Properties

Compound Namemethyl 3,5-diacetyloxybenzoate
PubChem CID7474700
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Namemethyl 3,5-diacetyloxybenzoate
SMILESCOC(=O)c1cc(OC(C)=O)cc(OC(C)=O)c1
InChIInChI=1S/C12H12O6/c1-7(13)17-10-4-9(12(15)16-3)5-11(6-10)18-8(2)14/h4-6H,1-3H3
InChIKeyXZEYNOHQYSXYEQ-UHFFFAOYSA-N
XLogP1.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-acetyloxy-5-propan-2-yloxybenzoate
CID 174646225
methyl 3-acetyloxybenzoate
CID 577969
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate
CID 101248297
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
(3-acetyloxy-5-carbonocyanidoylphenyl) acetate
CID 154086900
methyl 6-acetyloxy-4-methylnaphthalene-2-carboxylate
CID 155685944
methyl 2,5-diacetyloxy-3-methylbenzoate
CID 156852348
dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 8001456
methyl 3,5-bis[tri(propan-2-yl)silyloxy]benzoate
CID 13134332
dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate
CID 130409788
[3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate
CID 122548272

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-diacetyloxybenzoate?
The IUPAC name of methyl 3,5-diacetyloxybenzoate (CID 7474700) is methyl 3,5-diacetyloxybenzoate.
What is the SMILES notation for methyl 3,5-diacetyloxybenzoate?
The canonical SMILES for methyl 3,5-diacetyloxybenzoate is COC(=O)c1cc(OC(C)=O)cc(OC(C)=O)c1.
What is the InChIKey of methyl 3,5-diacetyloxybenzoate?
The InChIKey is XZEYNOHQYSXYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-7(13)17-10-4-9(12(15)16-3)5-11(6-10)18-8(2)14/h4-6H,1-3H3.
What are the key properties of methyl 3,5-diacetyloxybenzoate?
methyl 3,5-diacetyloxybenzoate has a molecular weight of 252.22 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-diacetyloxybenzoate is sourced from PubChem (CID 7474700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).