methyl 2,4-diacetyloxy-3,6-dimethylbenzoate

C14H16O6 — CID 877972

IUPACmethyl 2,4-diacetyloxy-3,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)cc(OC(C)=O)c(C)c1OC(C)=O
InChIInChI=1S/C14H16O6/c1-7-6-11(19-9(3)15)8(2)13(20-10(4)16)12(7)14(17)18-5/h6H,1-5H3
InChIKeyRGYSKVJOBMTXIW-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.94
Rot. Bonds3

About methyl 2,4-diacetyloxy-3,6-dimethylbenzoate

methyl 2,4-diacetyloxy-3,6-dimethylbenzoate (PubChem CID 877972) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 2,4-diacetyloxy-3,6-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 2,4-diacetyloxy-3,6-dimethylbenzoate
PubChem CID877972
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namemethyl 2,4-diacetyloxy-3,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)cc(OC(C)=O)c(C)c1OC(C)=O
InChIInChI=1S/C14H16O6/c1-7-6-11(19-9(3)15)8(2)13(20-10(4)16)12(7)14(17)18-5/h6H,1-5H3
InChIKeyRGYSKVJOBMTXIW-UHFFFAOYSA-N
XLogP1.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-diacetyloxy-3,6-dimethylbenzoate?
The IUPAC name of methyl 2,4-diacetyloxy-3,6-dimethylbenzoate (CID 877972) is methyl 2,4-diacetyloxy-3,6-dimethylbenzoate.
What is the SMILES notation for methyl 2,4-diacetyloxy-3,6-dimethylbenzoate?
The canonical SMILES for methyl 2,4-diacetyloxy-3,6-dimethylbenzoate is COC(=O)c1c(C)cc(OC(C)=O)c(C)c1OC(C)=O.
What is the InChIKey of methyl 2,4-diacetyloxy-3,6-dimethylbenzoate?
The InChIKey is RGYSKVJOBMTXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-7-6-11(19-9(3)15)8(2)13(20-10(4)16)12(7)14(17)18-5/h6H,1-5H3.
What are the key properties of methyl 2,4-diacetyloxy-3,6-dimethylbenzoate?
methyl 2,4-diacetyloxy-3,6-dimethylbenzoate has a molecular weight of 280.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-diacetyloxy-3,6-dimethylbenzoate is sourced from PubChem (CID 877972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).