ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate

C14H20O4 — CID 55071451

IUPACethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate
SMILESCCOC(=O)CC(C)(O)c1cc(C)ccc1OC
InChIInChI=1S/C14H20O4/c1-5-18-13(15)9-14(3,16)11-8-10(2)6-7-12(11)17-4/h6-8,16H,5,9H2,1-4H3
InChIKeyCPRKBXZELLSJKY-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.16
Rot. Bonds5

About ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate

ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate (PubChem CID 55071451) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate
PubChem CID55071451
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate
SMILESCCOC(=O)CC(C)(O)c1cc(C)ccc1OC
InChIInChI=1S/C14H20O4/c1-5-18-13(15)9-14(3,16)11-8-10(2)6-7-12(11)17-4/h6-8,16H,5,9H2,1-4H3
InChIKeyCPRKBXZELLSJKY-UHFFFAOYSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-iodo-2-(2-methoxy-5-methylphenyl)propan-2-ol
CID 131862050
ethyl 2-amino-2-(2-methoxy-5-methylphenyl)butanoate
CID 5022792
2-(2-methoxy-5-methylphenyl)-6-methylheptane-2,6-diol
CID 165345524
3-(2-methoxy-5-methylphenyl)pentan-3-ol
CID 62796425
ethyl 2-(cyclopropylamino)-2-(2-methoxy-5-methylphenyl)propanoate
CID 60796294
ethyl 2-(butan-2-ylamino)-2-(2-methoxy-5-methylphenyl)propanoate
CID 61025042
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea
CID 115193138
4-(2-methoxy-5-methylphenyl)heptan-4-amine
CID 54886794
ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate
CID 79848686
2-(ethylamino)-2-(2-methoxy-5-methylphenyl)propanoic acid
CID 43753817

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate?
The IUPAC name of ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate (CID 55071451) is ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate is CCOC(=O)CC(C)(O)c1cc(C)ccc1OC.
What is the InChIKey of ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate?
The InChIKey is CPRKBXZELLSJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-18-13(15)9-14(3,16)11-8-10(2)6-7-12(11)17-4/h6-8,16H,5,9H2,1-4H3.
What are the key properties of ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate?
ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate has a molecular weight of 252.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate is sourced from PubChem (CID 55071451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).