methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate

C14H18O3 — CID 117340588

IUPACmethyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate
SMILESCOC(=O)c1cc(C(C)CC=O)cc(C)c1C
InChIInChI=1S/C14H18O3/c1-9(5-6-15)12-7-10(2)11(3)13(8-12)14(16)17-4/h6-9H,5H2,1-4H3
InChIKeyFRCNTARCOVGFFM-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.78
Rot. Bonds4

About methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate

methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate (PubChem CID 117340588) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate
PubChem CID117340588
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate
SMILESCOC(=O)c1cc(C(C)CC=O)cc(C)c1C
InChIInChI=1S/C14H18O3/c1-9(5-6-15)12-7-10(2)11(3)13(8-12)14(16)17-4/h6-9H,5H2,1-4H3
InChIKeyFRCNTARCOVGFFM-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate
CID 117347120
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid
CID 117328293
methyl 5-(2-hydroxyethyl)-2,3-dimethylbenzoate
CID 66956173
methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate
CID 70497670
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-(methylamino)ethanone
CID 117313439
methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate
CID 117315602
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
3-(3-fluoro-5-methylphenyl)butanal
CID 117278356
methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 117393527
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
methyl 4-[(1R)-1-aminoethyl]-2-methylbenzoate
CID 124539705

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate?
The IUPAC name of methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate (CID 117340588) is methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate.
What is the SMILES notation for methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate?
The canonical SMILES for methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate is COC(=O)c1cc(C(C)CC=O)cc(C)c1C.
What is the InChIKey of methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate?
The InChIKey is FRCNTARCOVGFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(5-6-15)12-7-10(2)11(3)13(8-12)14(16)17-4/h6-9H,5H2,1-4H3.
What are the key properties of methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate?
methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate has a molecular weight of 234.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate is sourced from PubChem (CID 117340588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).