methyl 3-(3,5-dimethylphenyl)butanoate

C13H18O2 — CID 171372815

IUPACmethyl 3-(3,5-dimethylphenyl)butanoate
SMILESCOC(=O)CC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C13H18O2/c1-9-5-10(2)7-12(6-9)11(3)8-13(14)15-4/h5-7,11H,8H2,1-4H3
InChIKeyHIRUMJUMVPAEMN-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.97
Rot. Bonds3

About methyl 3-(3,5-dimethylphenyl)butanoate

methyl 3-(3,5-dimethylphenyl)butanoate (PubChem CID 171372815) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is methyl 3-(3,5-dimethylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethylphenyl)butanoate
PubChem CID171372815
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namemethyl 3-(3,5-dimethylphenyl)butanoate
SMILESCOC(=O)CC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C13H18O2/c1-9-5-10(2)7-12(6-9)11(3)8-13(14)15-4/h5-7,11H,8H2,1-4H3
InChIKeyHIRUMJUMVPAEMN-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

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Related Compounds

methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
3-(3,5-dimethylphenyl)-N-methoxybutanamide
CID 144913572
methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate
CID 66096673
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
methyl 3-(5-amino-2-methylphenyl)butanoate
CID 84675386
methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate
CID 171372762
methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate
CID 81360687
methyl 3-(3-bromo-5-methylanilino)butanoate
CID 104938397
ethane;methyl 3-amino-3-(3-methylphenyl)propanoate
CID 143672007
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207
methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate
CID 163618810
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethylphenyl)butanoate?
The IUPAC name of methyl 3-(3,5-dimethylphenyl)butanoate (CID 171372815) is methyl 3-(3,5-dimethylphenyl)butanoate.
What is the SMILES notation for methyl 3-(3,5-dimethylphenyl)butanoate?
The canonical SMILES for methyl 3-(3,5-dimethylphenyl)butanoate is COC(=O)CC(C)c1cc(C)cc(C)c1.
What is the InChIKey of methyl 3-(3,5-dimethylphenyl)butanoate?
The InChIKey is HIRUMJUMVPAEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-5-10(2)7-12(6-9)11(3)8-13(14)15-4/h5-7,11H,8H2,1-4H3.
What are the key properties of methyl 3-(3,5-dimethylphenyl)butanoate?
methyl 3-(3,5-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 3-(3,5-dimethylphenyl)butanoate is sourced from PubChem (CID 171372815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).