ethyl 2-(4-methylphenoxy)butanoate

C13H18O3 — CID 64662052

IUPACethyl 2-(4-methylphenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(C)cc1
InChIInChI=1S/C13H18O3/c1-4-12(13(14)15-5-2)16-11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3
InChIKeyIAHQHEYBFQCZQB-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.72
Rot. Bonds5

About ethyl 2-(4-methylphenoxy)butanoate

ethyl 2-(4-methylphenoxy)butanoate (PubChem CID 64662052) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 2-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenoxy)butanoate
PubChem CID64662052
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 2-(4-methylphenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(C)cc1
InChIInChI=1S/C13H18O3/c1-4-12(13(14)15-5-2)16-11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3
InChIKeyIAHQHEYBFQCZQB-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenoxy)butanamide
CID 4980758
ethyl 2-(4-propylphenoxy)butanoate
CID 64662863
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
ethyl 3-(4-hydroxyphenyl)-2-(4-methylphenoxy)propanoate
CID 18626029
(2S)-2-(4-methylphenoxy)-N-[2-[[(2S)-2-(4-methylphenoxy)butanoyl]amino]ethyl]butanamide
CID 40796762
(2R)-N-methyl-2-(4-methylphenoxy)butanamide
CID 40742854
ethyl 2-[4-[1-(ethylamino)ethyl]phenoxy]butanoate
CID 64668116
(2S)-2-(4-methylphenoxy)-N-[(2S)-pentan-2-yl]butanamide
CID 9179988
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate
CID 79800006
ethyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]butanoate
CID 67588790
5-(4-methylphenoxy)octan-4-one
CID 172616767

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenoxy)butanoate?
The IUPAC name of ethyl 2-(4-methylphenoxy)butanoate (CID 64662052) is ethyl 2-(4-methylphenoxy)butanoate.
What is the SMILES notation for ethyl 2-(4-methylphenoxy)butanoate?
The canonical SMILES for ethyl 2-(4-methylphenoxy)butanoate is CCOC(=O)C(CC)Oc1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenoxy)butanoate?
The InChIKey is IAHQHEYBFQCZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-12(13(14)15-5-2)16-11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-methylphenoxy)butanoate?
ethyl 2-(4-methylphenoxy)butanoate has a molecular weight of 222.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenoxy)butanoate is sourced from PubChem (CID 64662052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).