methyl 2,5-diacetyloxy-3-formylbenzoate

C13H12O7 — CID 156852315

IUPACmethyl 2,5-diacetyloxy-3-formylbenzoate
SMILESCOC(=O)c1cc(OC(C)=O)cc(C=O)c1OC(C)=O
InChIInChI=1S/C13H12O7/c1-7(15)19-10-4-9(6-14)12(20-8(2)16)11(5-10)13(17)18-3/h4-6H,1-3H3
InChIKeyHVMVAZKXCCQUDL-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.14
Rot. Bonds4

About methyl 2,5-diacetyloxy-3-formylbenzoate

methyl 2,5-diacetyloxy-3-formylbenzoate (PubChem CID 156852315) has the molecular formula C13H12O7 and a molecular weight of 280.23 g/mol. Its IUPAC name is methyl 2,5-diacetyloxy-3-formylbenzoate.

Molecular Properties

Compound Namemethyl 2,5-diacetyloxy-3-formylbenzoate
PubChem CID156852315
Molecular FormulaC13H12O7
Molecular Weight280.23 g/mol
Exact Mass280.06
IUPAC Namemethyl 2,5-diacetyloxy-3-formylbenzoate
SMILESCOC(=O)c1cc(OC(C)=O)cc(C=O)c1OC(C)=O
InChIInChI=1S/C13H12O7/c1-7(15)19-10-4-9(6-14)12(20-8(2)16)11(5-10)13(17)18-3/h4-6H,1-3H3
InChIKeyHVMVAZKXCCQUDL-UHFFFAOYSA-N
XLogP1.14
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-diacetyloxy-3-formylbenzoic acid
CID 166732059
methyl 2,5-diacetyloxy-3-methylbenzoate
CID 156852348
methyl 3,5-diacetyloxybenzoate
CID 7474700
5-acetyloxy-2-formylbenzoic acid
CID 23035901
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
methoxymethane;methyl 3,6,7-triformylnaphthalene-2-carboxylate
CID 144983878
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate
CID 121215585
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 171810891
methyl 3-acetyloxybenzoate
CID 577969

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-diacetyloxy-3-formylbenzoate?
The IUPAC name of methyl 2,5-diacetyloxy-3-formylbenzoate (CID 156852315) is methyl 2,5-diacetyloxy-3-formylbenzoate.
What is the SMILES notation for methyl 2,5-diacetyloxy-3-formylbenzoate?
The canonical SMILES for methyl 2,5-diacetyloxy-3-formylbenzoate is COC(=O)c1cc(OC(C)=O)cc(C=O)c1OC(C)=O.
What is the InChIKey of methyl 2,5-diacetyloxy-3-formylbenzoate?
The InChIKey is HVMVAZKXCCQUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O7/c1-7(15)19-10-4-9(6-14)12(20-8(2)16)11(5-10)13(17)18-3/h4-6H,1-3H3.
What are the key properties of methyl 2,5-diacetyloxy-3-formylbenzoate?
methyl 2,5-diacetyloxy-3-formylbenzoate has a molecular weight of 280.23 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-diacetyloxy-3-formylbenzoate is sourced from PubChem (CID 156852315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).