acetyl 2,6-dimethoxybenzoate

C11H12O5 — CID 57154954

IUPACacetyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(C)=O
InChIInChI=1S/C11H12O5/c1-7(12)16-11(13)10-8(14-2)5-4-6-9(10)15-3/h4-6H,1-3H3
InChIKeyLEABAUFUADGHSX-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.41
Rot. Bonds3

About acetyl 2,6-dimethoxybenzoate

acetyl 2,6-dimethoxybenzoate (PubChem CID 57154954) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is acetyl 2,6-dimethoxybenzoate.

Molecular Properties

Compound Nameacetyl 2,6-dimethoxybenzoate
PubChem CID57154954
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Nameacetyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(C)=O
InChIInChI=1S/C11H12O5/c1-7(12)16-11(13)10-8(14-2)5-4-6-9(10)15-3/h4-6H,1-3H3
InChIKeyLEABAUFUADGHSX-UHFFFAOYSA-N
XLogP1.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
tris[(2,6-dimethoxybenzoyl)oxy]plumbyl 2,6-dimethoxybenzoate
CID 16688900
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(3,5-dibromobenzoyl) 2,6-dimethoxybenzoate
CID 174580615
3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
CID 4829079
(4-acetylphenyl) 2,6-dimethoxybenzoate
CID 795776
methyl 2-methoxy-6-methoxycarbonyloxybenzoate
CID 174850482
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357
[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
CID 2513611
tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281
2,6-diacetyloxybenzoic acid
CID 10007406
methyl 2-iodo-6-methoxybenzoate
CID 91882308

Frequently Asked Questions

What is the IUPAC name of acetyl 2,6-dimethoxybenzoate?
The IUPAC name of acetyl 2,6-dimethoxybenzoate (CID 57154954) is acetyl 2,6-dimethoxybenzoate.
What is the SMILES notation for acetyl 2,6-dimethoxybenzoate?
The canonical SMILES for acetyl 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OC(C)=O.
What is the InChIKey of acetyl 2,6-dimethoxybenzoate?
The InChIKey is LEABAUFUADGHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-7(12)16-11(13)10-8(14-2)5-4-6-9(10)15-3/h4-6H,1-3H3.
What are the key properties of acetyl 2,6-dimethoxybenzoate?
acetyl 2,6-dimethoxybenzoate has a molecular weight of 224.21 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,6-dimethoxybenzoate is sourced from PubChem (CID 57154954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).