methoxymethyl 3-(2-oxopropyl)benzoate

C12H14O4 — CID 89146440

IUPACmethoxymethyl 3-(2-oxopropyl)benzoate
SMILESCOCOC(=O)c1cccc(CC(C)=O)c1
InChIInChI=1S/C12H14O4/c1-9(13)6-10-4-3-5-11(7-10)12(14)16-8-15-2/h3-5,7H,6,8H2,1-2H3
InChIKeyKOTXVTKFNBKMJY-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.58
Rot. Bonds5

About methoxymethyl 3-(2-oxopropyl)benzoate

methoxymethyl 3-(2-oxopropyl)benzoate (PubChem CID 89146440) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methoxymethyl 3-(2-oxopropyl)benzoate.

Molecular Properties

Compound Namemethoxymethyl 3-(2-oxopropyl)benzoate
PubChem CID89146440
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethoxymethyl 3-(2-oxopropyl)benzoate
SMILESCOCOC(=O)c1cccc(CC(C)=O)c1
InChIInChI=1S/C12H14O4/c1-9(13)6-10-4-3-5-11(7-10)12(14)16-8-15-2/h3-5,7H,6,8H2,1-2H3
InChIKeyKOTXVTKFNBKMJY-UHFFFAOYSA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methoxymethyl 3-(2-bromoethyl)benzoate
CID 174378461
1-(3-acetylphenyl)propan-2-one
CID 12950417
2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
propyl 3-(methoxymethoxymethyl)benzoate
CID 174489069
1-(3-benzoylphenyl)propan-2-one;ethane
CID 144625692
propyl 3-(methoxymethyl)benzoate
CID 78846700
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
ethyl 3-(aminomethyl)benzoate
CID 15079215
(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid
CID 67693748
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-(2-aminoethyl)benzoate
CID 10511548

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 3-(2-oxopropyl)benzoate?
The IUPAC name of methoxymethyl 3-(2-oxopropyl)benzoate (CID 89146440) is methoxymethyl 3-(2-oxopropyl)benzoate.
What is the SMILES notation for methoxymethyl 3-(2-oxopropyl)benzoate?
The canonical SMILES for methoxymethyl 3-(2-oxopropyl)benzoate is COCOC(=O)c1cccc(CC(C)=O)c1.
What is the InChIKey of methoxymethyl 3-(2-oxopropyl)benzoate?
The InChIKey is KOTXVTKFNBKMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-9(13)6-10-4-3-5-11(7-10)12(14)16-8-15-2/h3-5,7H,6,8H2,1-2H3.
What are the key properties of methoxymethyl 3-(2-oxopropyl)benzoate?
methoxymethyl 3-(2-oxopropyl)benzoate has a molecular weight of 222.24 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 3-(2-oxopropyl)benzoate is sourced from PubChem (CID 89146440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).