methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate

C15H22O3 — CID 62395969

IUPACmethyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCc1ccc(C(O)C(C(=O)OC)C(C)C)cc1
InChIInChI=1S/C15H22O3/c1-5-11-6-8-12(9-7-11)14(16)13(10(2)3)15(17)18-4/h6-10,13-14,16H,5H2,1-4H3
InChIKeyGTPJLKFQESQJMG-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.73
Rot. Bonds5

About methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate

methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate (PubChem CID 62395969) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate
PubChem CID62395969
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCc1ccc(C(O)C(C(=O)OC)C(C)C)cc1
InChIInChI=1S/C15H22O3/c1-5-11-6-8-12(9-7-11)14(16)13(10(2)3)15(17)18-4/h6-10,13-14,16H,5H2,1-4H3
InChIKeyGTPJLKFQESQJMG-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 55071607
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608
ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
CID 62398184
(1R,2S)-1,2-bis(4-ethylphenyl)ethane-1,2-diol
CID 131850770
2-amino-1-(4-ethylphenyl)propan-1-ol
CID 43209069
ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62399198
methyl (2S)-2-[1-(4-ethylphenyl)propylamino]propanoate
CID 43723542
tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate
CID 66337628
1-(4-ethylphenyl)-2-(2-methoxyethylamino)propan-1-ol
CID 82312671
2-amino-N-[1-(4-ethylphenyl)ethyl]-3-methoxypropanamide
CID 81083669
methyl 3-hydroxy-4-methyl-2-propan-2-ylhexanoate
CID 62397567
ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366833

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate (CID 62395969) is methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate is CCc1ccc(C(O)C(C(=O)OC)C(C)C)cc1.
What is the InChIKey of methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate?
The InChIKey is GTPJLKFQESQJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-11-6-8-12(9-7-11)14(16)13(10(2)3)15(17)18-4/h6-10,13-14,16H,5H2,1-4H3.
What are the key properties of methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate?
methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate has a molecular weight of 250.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate is sourced from PubChem (CID 62395969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).