methyl 2-[(4-hydroxyphenyl)methyl]butanoate

C12H16O3 — CID 22988421

IUPACmethyl 2-[(4-hydroxyphenyl)methyl]butanoate
SMILESCCC(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C12H16O3/c1-3-10(12(14)15-2)8-9-4-6-11(13)7-5-9/h4-7,10,13H,3,8H2,1-2H3
InChIKeyCKCNYQURFFYZRU-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.13
Rot. Bonds4

About methyl 2-[(4-hydroxyphenyl)methyl]butanoate

methyl 2-[(4-hydroxyphenyl)methyl]butanoate (PubChem CID 22988421) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 2-[(4-hydroxyphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxyphenyl)methyl]butanoate
PubChem CID22988421
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 2-[(4-hydroxyphenyl)methyl]butanoate
SMILESCCC(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C12H16O3/c1-3-10(12(14)15-2)8-9-4-6-11(13)7-5-9/h4-7,10,13H,3,8H2,1-2H3
InChIKeyCKCNYQURFFYZRU-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386
methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
CID 175479387
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate
CID 139911220
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one
CID 67129612
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
CID 116931262
methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate
CID 162457084
methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate
CID 145050952
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxyphenyl)methyl]butanoate?
The IUPAC name of methyl 2-[(4-hydroxyphenyl)methyl]butanoate (CID 22988421) is methyl 2-[(4-hydroxyphenyl)methyl]butanoate.
What is the SMILES notation for methyl 2-[(4-hydroxyphenyl)methyl]butanoate?
The canonical SMILES for methyl 2-[(4-hydroxyphenyl)methyl]butanoate is CCC(Cc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-hydroxyphenyl)methyl]butanoate?
The InChIKey is CKCNYQURFFYZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-10(12(14)15-2)8-9-4-6-11(13)7-5-9/h4-7,10,13H,3,8H2,1-2H3.
What are the key properties of methyl 2-[(4-hydroxyphenyl)methyl]butanoate?
methyl 2-[(4-hydroxyphenyl)methyl]butanoate has a molecular weight of 208.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxyphenyl)methyl]butanoate is sourced from PubChem (CID 22988421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).