methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate

C13H16O4 — CID 826096

IUPACmethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate
SMILESCOC(=O)c1ccc(C(C)(C)C(=O)OC)cc1
InChIInChI=1S/C13H16O4/c1-13(2,12(15)17-4)10-7-5-9(6-8-10)11(14)16-3/h5-8H,1-4H3
InChIKeyDFZNMHUGWAFOEO-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.92
Rot. Bonds3

About methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate

methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate (PubChem CID 826096) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate
PubChem CID826096
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate
SMILESCOC(=O)c1ccc(C(C)(C)C(=O)OC)cc1
InChIInChI=1S/C13H16O4/c1-13(2,12(15)17-4)10-7-5-9(6-8-10)11(14)16-3/h5-8H,1-4H3
InChIKeyDFZNMHUGWAFOEO-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate?
The IUPAC name of methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate (CID 826096) is methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate.
What is the SMILES notation for methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate?
The canonical SMILES for methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate is COC(=O)c1ccc(C(C)(C)C(=O)OC)cc1.
What is the InChIKey of methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate?
The InChIKey is DFZNMHUGWAFOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,12(15)17-4)10-7-5-9(6-8-10)11(14)16-3/h5-8H,1-4H3.
What are the key properties of methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate?
methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate has a molecular weight of 236.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate is sourced from PubChem (CID 826096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).