methyl 2-[(2,4-dimethylphenyl)methyl]butanoate

C14H20O2 — CID 116931270

IUPACmethyl 2-[(2,4-dimethylphenyl)methyl]butanoate
SMILESCCC(Cc1ccc(C)cc1C)C(=O)OC
InChIInChI=1S/C14H20O2/c1-5-12(14(15)16-4)9-13-7-6-10(2)8-11(13)3/h6-8,12H,5,9H2,1-4H3
InChIKeyQGLYPNZTAHONBU-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.05
Rot. Bonds4

About methyl 2-[(2,4-dimethylphenyl)methyl]butanoate

methyl 2-[(2,4-dimethylphenyl)methyl]butanoate (PubChem CID 116931270) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is methyl 2-[(2,4-dimethylphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dimethylphenyl)methyl]butanoate
PubChem CID116931270
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namemethyl 2-[(2,4-dimethylphenyl)methyl]butanoate
SMILESCCC(Cc1ccc(C)cc1C)C(=O)OC
InChIInChI=1S/C14H20O2/c1-5-12(14(15)16-4)9-13-7-6-10(2)8-11(13)3/h6-8,12H,5,9H2,1-4H3
InChIKeyQGLYPNZTAHONBU-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate
CID 129390937
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
methyl 2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanoate
CID 116931308
methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate
CID 116931289
2-(aminomethyl)-3-(2,4-dimethylphenyl)-N-propan-2-ylpropanamide
CID 62083291
2-amino-N-[1-(2,4-dimethylphenyl)propan-2-yl]-3-methylpentanamide
CID 119779245
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate
CID 115253052
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
CID 116931262
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dimethylphenyl)methyl]butanoate?
The IUPAC name of methyl 2-[(2,4-dimethylphenyl)methyl]butanoate (CID 116931270) is methyl 2-[(2,4-dimethylphenyl)methyl]butanoate.
What is the SMILES notation for methyl 2-[(2,4-dimethylphenyl)methyl]butanoate?
The canonical SMILES for methyl 2-[(2,4-dimethylphenyl)methyl]butanoate is CCC(Cc1ccc(C)cc1C)C(=O)OC.
What is the InChIKey of methyl 2-[(2,4-dimethylphenyl)methyl]butanoate?
The InChIKey is QGLYPNZTAHONBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-12(14(15)16-4)9-13-7-6-10(2)8-11(13)3/h6-8,12H,5,9H2,1-4H3.
What are the key properties of methyl 2-[(2,4-dimethylphenyl)methyl]butanoate?
methyl 2-[(2,4-dimethylphenyl)methyl]butanoate has a molecular weight of 220.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dimethylphenyl)methyl]butanoate is sourced from PubChem (CID 116931270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).