methyl 2-(2,4-dimethylphenyl)butanoate

C13H18O2 — CID 62802002

IUPACmethyl 2-(2,4-dimethylphenyl)butanoate
SMILESCCC(C(=O)OC)c1ccc(C)cc1C
InChIInChI=1S/C13H18O2/c1-5-11(13(14)15-4)12-7-6-9(2)8-10(12)3/h6-8,11H,5H2,1-4H3
InChIKeyBFIAIDWDAWPFBB-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.97
Rot. Bonds3

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

methyl 2-(2,4-dimethylphenyl)butanoate (PubChem CID 62802002) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is methyl 2-(2,4-dimethylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dimethylphenyl)butanoate
PubChem CID62802002
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namemethyl 2-(2,4-dimethylphenyl)butanoate
SMILESCCC(C(=O)OC)c1ccc(C)cc1C
InChIInChI=1S/C13H18O2/c1-5-11(13(14)15-4)12-7-6-9(2)8-10(12)3/h6-8,11H,5H2,1-4H3
InChIKeyBFIAIDWDAWPFBB-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2-(2,4-dimethylphenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate
CID 116960404
methyl 2-bromo-2-(2,4-dimethylphenyl)acetate
CID 23510843
methyl 2-(2-methoxy-3,4-dimethylphenyl)butanoate
CID 103434208
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate
CID 116964394
methyl 2-(2-amino-4-bromophenyl)butanoate
CID 143694344
methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62393854
methyl 2-[(2,4-dimethylphenyl)methyl]butanoate
CID 116931270
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
methyl 2-[1-(2,4-dimethylphenyl)ethylamino]-4-methylpentanoate
CID 43689048

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dimethylphenyl)butanoate?
The IUPAC name of methyl 2-(2,4-dimethylphenyl)butanoate (CID 62802002) is methyl 2-(2,4-dimethylphenyl)butanoate.
What is the SMILES notation for methyl 2-(2,4-dimethylphenyl)butanoate?
The canonical SMILES for methyl 2-(2,4-dimethylphenyl)butanoate is CCC(C(=O)OC)c1ccc(C)cc1C.
What is the InChIKey of methyl 2-(2,4-dimethylphenyl)butanoate?
The InChIKey is BFIAIDWDAWPFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-11(13(14)15-4)12-7-6-9(2)8-10(12)3/h6-8,11H,5H2,1-4H3.
What are the key properties of methyl 2-(2,4-dimethylphenyl)butanoate?
methyl 2-(2,4-dimethylphenyl)butanoate has a molecular weight of 206.28 g/mol, XLogP of 2.97, 3 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)butanoate is sourced from PubChem (CID 62802002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).