methyl 3-(4-hydroxybutyl)benzoate

C12H16O3 — CID 25172820

IUPACmethyl 3-(4-hydroxybutyl)benzoate
SMILESCOC(=O)c1cccc(CCCCO)c1
InChIInChI=1S/C12H16O3/c1-15-12(14)11-7-4-6-10(9-11)5-2-3-8-13/h4,6-7,9,13H,2-3,5,8H2,1H3
InChIKeyOQGGIFWTNZJNAC-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.79
Rot. Bonds5

About methyl 3-(4-hydroxybutyl)benzoate

methyl 3-(4-hydroxybutyl)benzoate (PubChem CID 25172820) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 3-(4-hydroxybutyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxybutyl)benzoate
PubChem CID25172820
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 3-(4-hydroxybutyl)benzoate
SMILESCOC(=O)c1cccc(CCCCO)c1
InChIInChI=1S/C12H16O3/c1-15-12(14)11-7-4-6-10(9-11)5-2-3-8-13/h4,6-7,9,13H,2-3,5,8H2,1H3
InChIKeyOQGGIFWTNZJNAC-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
methyl 3-(5-oxopentyl)benzoate
CID 13244315
methyl 3-propylbenzoate
CID 12861009
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
propyl 3-(3-hydroxypropyl)benzoate
CID 10443536
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
CID 170862443
methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride
CID 69266366
N-butyl-3-(4-hydroxybutyl)benzamide
CID 54320849
methyl 3-(6-hydroxyhexylcarbamoyl)benzoate
CID 108799701
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxybutyl)benzoate?
The IUPAC name of methyl 3-(4-hydroxybutyl)benzoate (CID 25172820) is methyl 3-(4-hydroxybutyl)benzoate.
What is the SMILES notation for methyl 3-(4-hydroxybutyl)benzoate?
The canonical SMILES for methyl 3-(4-hydroxybutyl)benzoate is COC(=O)c1cccc(CCCCO)c1.
What is the InChIKey of methyl 3-(4-hydroxybutyl)benzoate?
The InChIKey is OQGGIFWTNZJNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-15-12(14)11-7-4-6-10(9-11)5-2-3-8-13/h4,6-7,9,13H,2-3,5,8H2,1H3.
What are the key properties of methyl 3-(4-hydroxybutyl)benzoate?
methyl 3-(4-hydroxybutyl)benzoate has a molecular weight of 208.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxybutyl)benzoate is sourced from PubChem (CID 25172820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).