methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate

C15H22O3 — CID 62393854

IUPACmethyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccc(C)cc1C
InChIInChI=1S/C15H22O3/c1-9(2)13(15(17)18-5)14(16)12-7-6-10(3)8-11(12)4/h6-9,13-14,16H,1-5H3
InChIKeyIGRQYHPHYYIOSC-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.78
Rot. Bonds4

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

methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate (PubChem CID 62393854) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
PubChem CID62393854
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccc(C)cc1C
InChIInChI=1S/C15H22O3/c1-9(2)13(15(17)18-5)14(16)12-7-6-10(3)8-11(12)4/h6-9,13-14,16H,1-5H3
InChIKeyIGRQYHPHYYIOSC-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396569
1-(2,4-dimethylphenyl)-2-methoxy-3-methylbutan-1-ol
CID 116711931
methyl 2-bromo-2-(2,4-dimethylphenyl)acetate
CID 23510843
methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 114859951
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
methyl 2-[hydroxy-(2-methoxyphenyl)methyl]-3-methylbutanoate
CID 62393869
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
ethyl 3-(2,4-dimethylphenyl)-2-formamido-3-hydroxypropanoate
CID 66206133
methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
CID 82349770
methyl 2-[(5-bromo-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 55071559
2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-4-methoxybutanamide
CID 62472493
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate (CID 62393854) is methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(O)c1ccc(C)cc1C.
What is the InChIKey of methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate?
The InChIKey is IGRQYHPHYYIOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)13(15(17)18-5)14(16)12-7-6-10(3)8-11(12)4/h6-9,13-14,16H,1-5H3.
What are the key properties of methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate?
methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate has a molecular weight of 250.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate is sourced from PubChem (CID 62393854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).