methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate

C14H20O3 — CID 116931262

IUPACmethyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
SMILESCCC(Cc1ccc(OC)c(C)c1)C(=O)OC
InChIInChI=1S/C14H20O3/c1-5-12(14(15)17-4)9-11-6-7-13(16-3)10(2)8-11/h6-8,12H,5,9H2,1-4H3
InChIKeyVJIIRQBFVUOFNN-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.75
Rot. Bonds5

About methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate

methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate (PubChem CID 116931262) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
PubChem CID116931262
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
SMILESCCC(Cc1ccc(OC)c(C)c1)C(=O)OC
InChIInChI=1S/C14H20O3/c1-5-12(14(15)17-4)9-11-6-7-13(16-3)10(2)8-11/h6-8,12H,5,9H2,1-4H3
InChIKeyVJIIRQBFVUOFNN-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate
CID 115253119
2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 62133714
2-ethyl-N-[(4-methoxy-3-methylphenyl)methyl]butanamide
CID 110779755
2-(aminomethyl)-N-tert-butyl-3-(4-methoxy-3-methylphenyl)propanamide
CID 62131885
ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate
CID 11727819
2-(aminomethyl)-N-cyclopropyl-3-(4-methoxy-3-methylphenyl)propanamide
CID 55039758
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
2-(hydroxymethyl)-N-[2-(4-methoxy-3-methylphenyl)ethyl]butanamide
CID 115186688
4-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 62961520
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
CID 18626507
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate?
The IUPAC name of methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate (CID 116931262) is methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate.
What is the SMILES notation for methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate?
The canonical SMILES for methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate is CCC(Cc1ccc(OC)c(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate?
The InChIKey is VJIIRQBFVUOFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-12(14(15)17-4)9-11-6-7-13(16-3)10(2)8-11/h6-8,12H,5,9H2,1-4H3.
What are the key properties of methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate?
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate has a molecular weight of 236.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate is sourced from PubChem (CID 116931262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).