2-oxopropyl 3-(methoxymethyl)benzoate

C12H14O4 — CID 55386027

IUPAC2-oxopropyl 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(C)=O)c1
InChIInChI=1S/C12H14O4/c1-9(13)7-16-12(14)11-5-3-4-10(6-11)8-15-2/h3-6H,7-8H2,1-2H3
InChIKeyJZGUBRBKRIUBIJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.58
Rot. Bonds5

About 2-oxopropyl 3-(methoxymethyl)benzoate

2-oxopropyl 3-(methoxymethyl)benzoate (PubChem CID 55386027) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-oxopropyl 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name2-oxopropyl 3-(methoxymethyl)benzoate
PubChem CID55386027
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-oxopropyl 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(C)=O)c1
InChIInChI=1S/C12H14O4/c1-9(13)7-16-12(14)11-5-3-4-10(6-11)8-15-2/h3-6H,7-8H2,1-2H3
InChIKeyJZGUBRBKRIUBIJ-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

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Related Compounds

propyl 3-(methoxymethyl)benzoate
CID 78846700
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 9064756
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064737
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
CID 33408284
anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate)
CID 174799198
(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate
CID 8923474
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065160
methoxymethyl 3-(2-oxopropyl)benzoate
CID 89146440
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385966
1-[3-(methoxymethyl)phenyl]ethanone;1-[4-(methoxymethyl)phenyl]ethanone
CID 54297695
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(methoxymethyl)benzoate
CID 9064741
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064634

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 3-(methoxymethyl)benzoate?
The IUPAC name of 2-oxopropyl 3-(methoxymethyl)benzoate (CID 55386027) is 2-oxopropyl 3-(methoxymethyl)benzoate.
What is the SMILES notation for 2-oxopropyl 3-(methoxymethyl)benzoate?
The canonical SMILES for 2-oxopropyl 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)OCC(C)=O)c1.
What is the InChIKey of 2-oxopropyl 3-(methoxymethyl)benzoate?
The InChIKey is JZGUBRBKRIUBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-9(13)7-16-12(14)11-5-3-4-10(6-11)8-15-2/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-oxopropyl 3-(methoxymethyl)benzoate?
2-oxopropyl 3-(methoxymethyl)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 2-oxopropyl 3-(methoxymethyl)benzoate is sourced from PubChem (CID 55386027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).