methyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate

C14H20O3 — CID 596126

IUPACmethyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate
SMILESCOC(=O)CC(C)c1c(C)cc(C)cc1OC
InChIInChI=1S/C14H20O3/c1-9-6-10(2)14(12(7-9)16-4)11(3)8-13(15)17-5/h6-7,11H,8H2,1-5H3
InChIKeySHJUKKBAAJWBEQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.98
Rot. Bonds4

About methyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate

methyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate (PubChem CID 596126) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate
PubChem CID596126
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate
SMILESCOC(=O)CC(C)c1c(C)cc(C)cc1OC
InChIInChI=1S/C14H20O3/c1-9-6-10(2)14(12(7-9)16-4)11(3)8-13(15)17-5/h6-7,11H,8H2,1-5H3
InChIKeySHJUKKBAAJWBEQ-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate?
The IUPAC name of methyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate (CID 596126) is methyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate.
What is the SMILES notation for methyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate?
The canonical SMILES for methyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate is COC(=O)CC(C)c1c(C)cc(C)cc1OC.
What is the InChIKey of methyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate?
The InChIKey is SHJUKKBAAJWBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-6-10(2)14(12(7-9)16-4)11(3)8-13(15)17-5/h6-7,11H,8H2,1-5H3.
What are the key properties of methyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate?
methyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate has a molecular weight of 236.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxy-4,6-dimethylphenyl)butanoate is sourced from PubChem (CID 596126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).