methyl 4-(2,2-dimethoxyacetyl)benzoate

C12H14O5 — CID 22033777

IUPACmethyl 4-(2,2-dimethoxyacetyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C(OC)OC)cc1
InChIInChI=1S/C12H14O5/c1-15-11(14)9-6-4-8(5-7-9)10(13)12(16-2)17-3/h4-7,12H,1-3H3
InChIKeyALARNCRYFGOEKW-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.27
Rot. Bonds5

About methyl 4-(2,2-dimethoxyacetyl)benzoate

methyl 4-(2,2-dimethoxyacetyl)benzoate (PubChem CID 22033777) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 4-(2,2-dimethoxyacetyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethoxyacetyl)benzoate
PubChem CID22033777
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl 4-(2,2-dimethoxyacetyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C(OC)OC)cc1
InChIInChI=1S/C12H14O5/c1-15-11(14)9-6-4-8(5-7-9)10(13)12(16-2)17-3/h4-7,12H,1-3H3
InChIKeyALARNCRYFGOEKW-UHFFFAOYSA-N
XLogP1.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1-methoxy-2-oxopropoxy)benzoate
CID 142280334
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-sulfanylbenzoate;hydrochloride
CID 162200366
ethene;4-methoxycarbonylbenzenecarboperoxoic acid
CID 87669855
CID 170307924
CID 170307924
methyl 4-(2-propylpentanoyl)benzoate
CID 146011083
2,2-dimethoxy-1-(4-propylphenyl)ethanone
CID 79493319
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
[methoxy-(4-methoxycarbonylphenyl)methylidene]azanium chloride
CID 135905280

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dimethoxyacetyl)benzoate?
The IUPAC name of methyl 4-(2,2-dimethoxyacetyl)benzoate (CID 22033777) is methyl 4-(2,2-dimethoxyacetyl)benzoate.
What is the SMILES notation for methyl 4-(2,2-dimethoxyacetyl)benzoate?
The canonical SMILES for methyl 4-(2,2-dimethoxyacetyl)benzoate is COC(=O)c1ccc(C(=O)C(OC)OC)cc1.
What is the InChIKey of methyl 4-(2,2-dimethoxyacetyl)benzoate?
The InChIKey is ALARNCRYFGOEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-11(14)9-6-4-8(5-7-9)10(13)12(16-2)17-3/h4-7,12H,1-3H3.
What are the key properties of methyl 4-(2,2-dimethoxyacetyl)benzoate?
methyl 4-(2,2-dimethoxyacetyl)benzoate has a molecular weight of 238.24 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dimethoxyacetyl)benzoate is sourced from PubChem (CID 22033777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).