ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate

C13H18O3 — CID 71083668

IUPACethyl 3-(3-hydroxyphenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)c1cccc(O)c1
InChIInChI=1S/C13H18O3/c1-4-16-13(15)10(3)9(2)11-6-5-7-12(14)8-11/h5-10,14H,4H2,1-3H3
InChIKeyVNTXESSHEWEGCM-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.69
Rot. Bonds4

About ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate

ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate (PubChem CID 71083668) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-(3-hydroxyphenyl)-2-methylbutanoate
PubChem CID71083668
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 3-(3-hydroxyphenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)c1cccc(O)c1
InChIInChI=1S/C13H18O3/c1-4-16-13(15)10(3)9(2)11-6-5-7-12(14)8-11/h5-10,14H,4H2,1-3H3
InChIKeyVNTXESSHEWEGCM-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 62396997
ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate
CID 67635327
(3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid
CID 67428563
3-(3-hydroxyphenyl)-2-methylheptanoic acid
CID 77290397
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate
CID 125042068
benzene-1,3-diol;ethyl acetate
CID 175540003
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
CID 6917687
ethyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894698

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate?
The IUPAC name of ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate (CID 71083668) is ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate.
What is the SMILES notation for ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate?
The canonical SMILES for ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate is CCOC(=O)C(C)C(C)c1cccc(O)c1.
What is the InChIKey of ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate?
The InChIKey is VNTXESSHEWEGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-16-13(15)10(3)9(2)11-6-5-7-12(14)8-11/h5-10,14H,4H2,1-3H3.
What are the key properties of ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate?
ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate has a molecular weight of 222.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate is sourced from PubChem (CID 71083668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).