methyl 2-methyl-4-(4-oxopentyl)benzoate

C14H18O3 — CID 11128237

IUPACmethyl 2-methyl-4-(4-oxopentyl)benzoate
SMILESCOC(=O)c1ccc(CCCC(C)=O)cc1C
InChIInChI=1S/C14H18O3/c1-10-9-12(6-4-5-11(2)15)7-8-13(10)14(16)17-3/h7-9H,4-6H2,1-3H3
InChIKeyZBDPMFSHCRWGCK-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.69
Rot. Bonds5

About methyl 2-methyl-4-(4-oxopentyl)benzoate

methyl 2-methyl-4-(4-oxopentyl)benzoate (PubChem CID 11128237) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 2-methyl-4-(4-oxopentyl)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(4-oxopentyl)benzoate
PubChem CID11128237
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 2-methyl-4-(4-oxopentyl)benzoate
SMILESCOC(=O)c1ccc(CCCC(C)=O)cc1C
InChIInChI=1S/C14H18O3/c1-10-9-12(6-4-5-11(2)15)7-8-13(10)14(16)17-3/h7-9H,4-6H2,1-3H3
InChIKeyZBDPMFSHCRWGCK-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134635123
methyl 4-[4-(6-oxoheptyl)phenyl]benzoate
CID 142052369
methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999
methyl 2-ethyl-4-(3-hydroxypropyl)benzoate
CID 146627356
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
bromo 4-(2-bromoethyl)-2-methylbenzoate
CID 174619261
methyl 2-chloro-4-pentylbenzoate
CID 154455158
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(4-oxopentyl)benzoate?
The IUPAC name of methyl 2-methyl-4-(4-oxopentyl)benzoate (CID 11128237) is methyl 2-methyl-4-(4-oxopentyl)benzoate.
What is the SMILES notation for methyl 2-methyl-4-(4-oxopentyl)benzoate?
The canonical SMILES for methyl 2-methyl-4-(4-oxopentyl)benzoate is COC(=O)c1ccc(CCCC(C)=O)cc1C.
What is the InChIKey of methyl 2-methyl-4-(4-oxopentyl)benzoate?
The InChIKey is ZBDPMFSHCRWGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-9-12(6-4-5-11(2)15)7-8-13(10)14(16)17-3/h7-9H,4-6H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(4-oxopentyl)benzoate?
methyl 2-methyl-4-(4-oxopentyl)benzoate has a molecular weight of 234.29 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(4-oxopentyl)benzoate is sourced from PubChem (CID 11128237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).