methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate

C14H20O3 — CID 62395439

IUPACmethyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
SMILESCCC(C(=O)OC)C(O)c1cc(C)ccc1C
InChIInChI=1S/C14H20O3/c1-5-11(14(16)17-4)13(15)12-8-9(2)6-7-10(12)3/h6-8,11,13,15H,5H2,1-4H3
InChIKeyHPVZVBJAGWONAY-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.54
Rot. Bonds4

About methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate

methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate (PubChem CID 62395439) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
PubChem CID62395439
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
SMILESCCC(C(=O)OC)C(O)c1cc(C)ccc1C
InChIInChI=1S/C14H20O3/c1-5-11(14(16)17-4)13(15)12-8-9(2)6-7-10(12)3/h6-8,11,13,15H,5H2,1-4H3
InChIKeyHPVZVBJAGWONAY-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate
CID 116960404
1-(2,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 61088457
methyl 2-(2,5-dimethylphenyl)-2-(propylamino)acetate
CID 54977746
methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate
CID 114859945
methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62395093
1-(2,5-dimethylphenyl)-2-ethoxybutan-1-ol
CID 116711234
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate
CID 82349613
ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62398379
ethyl 3-(2,5-dimethylphenyl)-3-(ethylamino)propanoate
CID 65233713
methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate
CID 116945983
ethyl 2-(2,5-dimethylphenyl)-2-fluoroacetate
CID 79366785

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate?
The IUPAC name of methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate (CID 62395439) is methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate.
What is the SMILES notation for methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate?
The canonical SMILES for methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate is CCC(C(=O)OC)C(O)c1cc(C)ccc1C.
What is the InChIKey of methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate?
The InChIKey is HPVZVBJAGWONAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-11(14(16)17-4)13(15)12-8-9(2)6-7-10(12)3/h6-8,11,13,15H,5H2,1-4H3.
What are the key properties of methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate?
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate has a molecular weight of 236.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate is sourced from PubChem (CID 62395439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).