methyl 4-(2,3-dimethylphenoxy)butanoate

C13H18O3 — CID 43378041

IUPACmethyl 4-(2,3-dimethylphenoxy)butanoate
SMILESCOC(=O)CCCOc1cccc(C)c1C
InChIInChI=1S/C13H18O3/c1-10-6-4-7-12(11(10)2)16-9-5-8-13(14)15-3/h4,6-7H,5,8-9H2,1-3H3
InChIKeyIKEYAULUOLGZNF-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.64
Rot. Bonds5

About methyl 4-(2,3-dimethylphenoxy)butanoate

methyl 4-(2,3-dimethylphenoxy)butanoate (PubChem CID 43378041) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 4-(2,3-dimethylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dimethylphenoxy)butanoate
PubChem CID43378041
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 4-(2,3-dimethylphenoxy)butanoate
SMILESCOC(=O)CCCOc1cccc(C)c1C
InChIInChI=1S/C13H18O3/c1-10-6-4-7-12(11(10)2)16-9-5-8-13(14)15-3/h4,6-7H,5,8-9H2,1-3H3
InChIKeyIKEYAULUOLGZNF-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-fluoro-3-methylphenoxy)butanoate
CID 103988294
methyl 4-(2-amino-3-methylphenoxy)butanoate
CID 43437986
4-(2,3-dimethylphenoxy)butanehydrazide
CID 63574436
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
methyl 5-(3-bromo-2-methylphenoxy)pentanoate
CID 170323620
methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 17343916
methyl 3-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]propanoate
CID 60521028
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
bis(2,3-dimethylphenyl) decanedioate
CID 91711524
1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
4-(2,3-dimethylphenoxy)butyl acetate
CID 69169507
3-(2,3-dimethylphenoxy)-N-(2-methoxyethoxy)propanamide
CID 79675927

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dimethylphenoxy)butanoate?
The IUPAC name of methyl 4-(2,3-dimethylphenoxy)butanoate (CID 43378041) is methyl 4-(2,3-dimethylphenoxy)butanoate.
What is the SMILES notation for methyl 4-(2,3-dimethylphenoxy)butanoate?
The canonical SMILES for methyl 4-(2,3-dimethylphenoxy)butanoate is COC(=O)CCCOc1cccc(C)c1C.
What is the InChIKey of methyl 4-(2,3-dimethylphenoxy)butanoate?
The InChIKey is IKEYAULUOLGZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10-6-4-7-12(11(10)2)16-9-5-8-13(14)15-3/h4,6-7H,5,8-9H2,1-3H3.
What are the key properties of methyl 4-(2,3-dimethylphenoxy)butanoate?
methyl 4-(2,3-dimethylphenoxy)butanoate has a molecular weight of 222.28 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dimethylphenoxy)butanoate is sourced from PubChem (CID 43378041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).