methyl 3-hydroxy-4-(2-methylpropyl)benzoate

C12H16O3 — CID 143575429

IUPACmethyl 3-hydroxy-4-(2-methylpropyl)benzoate
SMILESCOC(=O)c1ccc(CC(C)C)c(O)c1
InChIInChI=1S/C12H16O3/c1-8(2)6-9-4-5-10(7-11(9)13)12(14)15-3/h4-5,7-8,13H,6H2,1-3H3
InChIKeyJIGZCUGJGRRJPK-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.38
Rot. Bonds3

About methyl 3-hydroxy-4-(2-methylpropyl)benzoate

methyl 3-hydroxy-4-(2-methylpropyl)benzoate (PubChem CID 143575429) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 3-hydroxy-4-(2-methylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-(2-methylpropyl)benzoate
PubChem CID143575429
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 3-hydroxy-4-(2-methylpropyl)benzoate
SMILESCOC(=O)c1ccc(CC(C)C)c(O)c1
InChIInChI=1S/C12H16O3/c1-8(2)6-9-4-5-10(7-11(9)13)12(14)15-3/h4-5,7-8,13H,6H2,1-3H3
InChIKeyJIGZCUGJGRRJPK-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate
CID 13383875
methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
CID 134494903
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
CID 22351628
methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate
CID 134845595
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate
CID 155716097
CID 172851102
CID 172851102
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-(2-methylpropyl)benzoate?
The IUPAC name of methyl 3-hydroxy-4-(2-methylpropyl)benzoate (CID 143575429) is methyl 3-hydroxy-4-(2-methylpropyl)benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-(2-methylpropyl)benzoate?
The canonical SMILES for methyl 3-hydroxy-4-(2-methylpropyl)benzoate is COC(=O)c1ccc(CC(C)C)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-(2-methylpropyl)benzoate?
The InChIKey is JIGZCUGJGRRJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)6-9-4-5-10(7-11(9)13)12(14)15-3/h4-5,7-8,13H,6H2,1-3H3.
What are the key properties of methyl 3-hydroxy-4-(2-methylpropyl)benzoate?
methyl 3-hydroxy-4-(2-methylpropyl)benzoate has a molecular weight of 208.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-(2-methylpropyl)benzoate is sourced from PubChem (CID 143575429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).