methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate

C13H16O4 — CID 134633970

IUPACmethyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate
SMILESCOC(=O)CCc1c(C)cccc1C(=O)OC
InChIInChI=1S/C13H16O4/c1-9-5-4-6-11(13(15)17-3)10(9)7-8-12(14)16-2/h4-6H,7-8H2,1-3H3
InChIKeySJQWNHXCWJFLLI-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.89
Rot. Bonds4

About methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate

methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate (PubChem CID 134633970) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate
PubChem CID134633970
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate
SMILESCOC(=O)CCc1c(C)cccc1C(=O)OC
InChIInChI=1S/C13H16O4/c1-9-5-4-6-11(13(15)17-3)10(9)7-8-12(14)16-2/h4-6H,7-8H2,1-3H3
InChIKeySJQWNHXCWJFLLI-UHFFFAOYSA-N
XLogP1.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 88887659
CID 88887659
methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate
CID 141425299
methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate
CID 134648997
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532
methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
CID 134614148
ethane;methane;methyl 2-methylbenzoate
CID 168902289
methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate
CID 131297475
methyl 2-[(5-fluoro-2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367543

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate?
The IUPAC name of methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate (CID 134633970) is methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate.
What is the SMILES notation for methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate?
The canonical SMILES for methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate is COC(=O)CCc1c(C)cccc1C(=O)OC.
What is the InChIKey of methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate?
The InChIKey is SJQWNHXCWJFLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-5-4-6-11(13(15)17-3)10(9)7-8-12(14)16-2/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate?
methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate has a molecular weight of 236.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate is sourced from PubChem (CID 134633970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).