methyl 2,5-diacetyloxy-3-methylbenzoate

C13H14O6 — CID 156852348

IUPACmethyl 2,5-diacetyloxy-3-methylbenzoate
SMILESCOC(=O)c1cc(OC(C)=O)cc(C)c1OC(C)=O
InChIInChI=1S/C13H14O6/c1-7-5-10(18-8(2)14)6-11(13(16)17-4)12(7)19-9(3)15/h5-6H,1-4H3
InChIKeyLIGFZRYFFJXDPA-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.63
Rot. Bonds3

About methyl 2,5-diacetyloxy-3-methylbenzoate

methyl 2,5-diacetyloxy-3-methylbenzoate (PubChem CID 156852348) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 2,5-diacetyloxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2,5-diacetyloxy-3-methylbenzoate
PubChem CID156852348
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Namemethyl 2,5-diacetyloxy-3-methylbenzoate
SMILESCOC(=O)c1cc(OC(C)=O)cc(C)c1OC(C)=O
InChIInChI=1S/C13H14O6/c1-7-5-10(18-8(2)14)6-11(13(16)17-4)12(7)19-9(3)15/h5-6H,1-4H3
InChIKeyLIGFZRYFFJXDPA-UHFFFAOYSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.63
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 2,5-diacetyloxy-3-formylbenzoate
CID 156852315
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
methyl 3,5-diacetyloxybenzoate
CID 7474700
methyl 6-acetyloxy-4-methylnaphthalene-2-carboxylate
CID 155685944
2-acetyloxy-3,5-dimethylbenzoic acid
CID 50883231
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
2,5-diacetyloxy-3-formylbenzoic acid
CID 166732059
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate
CID 14569483
methyl 2-(2,5-diacetyloxybenzoyl)benzoate
CID 67632321

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-diacetyloxy-3-methylbenzoate?
The IUPAC name of methyl 2,5-diacetyloxy-3-methylbenzoate (CID 156852348) is methyl 2,5-diacetyloxy-3-methylbenzoate.
What is the SMILES notation for methyl 2,5-diacetyloxy-3-methylbenzoate?
The canonical SMILES for methyl 2,5-diacetyloxy-3-methylbenzoate is COC(=O)c1cc(OC(C)=O)cc(C)c1OC(C)=O.
What is the InChIKey of methyl 2,5-diacetyloxy-3-methylbenzoate?
The InChIKey is LIGFZRYFFJXDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-7-5-10(18-8(2)14)6-11(13(16)17-4)12(7)19-9(3)15/h5-6H,1-4H3.
What are the key properties of methyl 2,5-diacetyloxy-3-methylbenzoate?
methyl 2,5-diacetyloxy-3-methylbenzoate has a molecular weight of 266.25 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-diacetyloxy-3-methylbenzoate is sourced from PubChem (CID 156852348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).