methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate

C13H16O4 — CID 134614148

IUPACmethyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
SMILESCOC(=O)CCc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C13H16O4/c1-9-4-5-10(6-7-12(14)16-2)11(8-9)13(15)17-3/h4-5,8H,6-7H2,1-3H3
InChIKeyMTDZUOMIGGCNAW-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.89
Rot. Bonds4

About methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate

methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate (PubChem CID 134614148) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
PubChem CID134614148
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
SMILESCOC(=O)CCc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C13H16O4/c1-9-4-5-10(6-7-12(14)16-2)11(8-9)13(15)17-3/h4-5,8H,6-7H2,1-3H3
InChIKeyMTDZUOMIGGCNAW-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

methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate
CID 154969616
methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate
CID 154969812
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712
methyl 2-(2-aminopropyl)-5-methylbenzoate
CID 91392427
methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate
CID 134648398
methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134634727
methyl 5-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134649094
methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate
CID 134648997
2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434
methyl 3-(4-amino-2-methylphenyl)propanoate
CID 54187007
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate
CID 86890072

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate?
The IUPAC name of methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate (CID 134614148) is methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate?
The canonical SMILES for methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate is COC(=O)CCc1ccc(C)cc1C(=O)OC.
What is the InChIKey of methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate?
The InChIKey is MTDZUOMIGGCNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-4-5-10(6-7-12(14)16-2)11(8-9)13(15)17-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate?
methyl 2-(3-methoxy-3-oxopropyl)-5-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)-5-methylbenzoate is sourced from PubChem (CID 134614148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).