methyl 3-hydroxy-5-(2-methylpropyl)benzoate

C12H16O3 — CID 58528877

IUPACmethyl 3-hydroxy-5-(2-methylpropyl)benzoate
SMILESCOC(=O)c1cc(O)cc(CC(C)C)c1
InChIInChI=1S/C12H16O3/c1-8(2)4-9-5-10(12(14)15-3)7-11(13)6-9/h5-8,13H,4H2,1-3H3
InChIKeyRISUUAZJVDHLBC-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.38
Rot. Bonds3

About methyl 3-hydroxy-5-(2-methylpropyl)benzoate

methyl 3-hydroxy-5-(2-methylpropyl)benzoate (PubChem CID 58528877) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 3-hydroxy-5-(2-methylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-(2-methylpropyl)benzoate
PubChem CID58528877
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 3-hydroxy-5-(2-methylpropyl)benzoate
SMILESCOC(=O)c1cc(O)cc(CC(C)C)c1
InChIInChI=1S/C12H16O3/c1-8(2)4-9-5-10(12(14)15-3)7-11(13)6-9/h5-8,13H,4H2,1-3H3
InChIKeyRISUUAZJVDHLBC-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 3-methyl-5-(2-methylpropyl)benzoate
CID 118269257
methyl 3-[2-(tert-butylamino)-2-hydroxyethyl]-5-hydroxybenzoate
CID 70635188
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
methyl 3-carbonochloridoyl-5-hydroxybenzoate
CID 45081214
methyl 3-hydroxy-5-sulfanylbenzoate
CID 21364998
methyl 3-hydroxy-4-(2-methylpropyl)benzoate
CID 143575429
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
CID 157422801
methyl 3-hydroxy-5-(hydroxymethoxy)benzoate
CID 143054476
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 3,4,5-tri(propan-2-yl)benzoate
CID 166806924
methyl 3,5-difluoro-4-(3-methylbutyl)benzoate
CID 59832902

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-(2-methylpropyl)benzoate?
The IUPAC name of methyl 3-hydroxy-5-(2-methylpropyl)benzoate (CID 58528877) is methyl 3-hydroxy-5-(2-methylpropyl)benzoate.
What is the SMILES notation for methyl 3-hydroxy-5-(2-methylpropyl)benzoate?
The canonical SMILES for methyl 3-hydroxy-5-(2-methylpropyl)benzoate is COC(=O)c1cc(O)cc(CC(C)C)c1.
What is the InChIKey of methyl 3-hydroxy-5-(2-methylpropyl)benzoate?
The InChIKey is RISUUAZJVDHLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)4-9-5-10(12(14)15-3)7-11(13)6-9/h5-8,13H,4H2,1-3H3.
What are the key properties of methyl 3-hydroxy-5-(2-methylpropyl)benzoate?
methyl 3-hydroxy-5-(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-5-(2-methylpropyl)benzoate is sourced from PubChem (CID 58528877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).