butyl 3-hydroxy-4-methoxybenzoate

C12H16O4 — CID 79556295

IUPACbutyl 3-hydroxy-4-methoxybenzoate
SMILESCCCCOC(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C12H16O4/c1-3-4-7-16-12(14)9-5-6-11(15-2)10(13)8-9/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyOUVJLGNEUIUYHU-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.36
Rot. Bonds5

About butyl 3-hydroxy-4-methoxybenzoate

butyl 3-hydroxy-4-methoxybenzoate (PubChem CID 79556295) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is butyl 3-hydroxy-4-methoxybenzoate.

Molecular Properties

Compound Namebutyl 3-hydroxy-4-methoxybenzoate
PubChem CID79556295
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namebutyl 3-hydroxy-4-methoxybenzoate
SMILESCCCCOC(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C12H16O4/c1-3-4-7-16-12(14)9-5-6-11(15-2)10(13)8-9/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyOUVJLGNEUIUYHU-UHFFFAOYSA-N
XLogP2.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
butyl 4-amino-3-hydroxybenzoate
CID 10727111
2-(diethylamino)ethyl 3-hydroxy-4-methoxybenzoate;hydrochloride
CID 2853546
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
hexyl 3-amino-4-methoxybenzoate
CID 61310261
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
decyl 3,4-dihydroxybenzoate
CID 10063047
butyl 3-[acetyl(methyl)amino]-4-methoxybenzoate
CID 22948543
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
butyl (3-hydroxy-4-methoxyphenyl) carbonate
CID 54183003
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxy-4-methoxybenzoate?
The IUPAC name of butyl 3-hydroxy-4-methoxybenzoate (CID 79556295) is butyl 3-hydroxy-4-methoxybenzoate.
What is the SMILES notation for butyl 3-hydroxy-4-methoxybenzoate?
The canonical SMILES for butyl 3-hydroxy-4-methoxybenzoate is CCCCOC(=O)c1ccc(OC)c(O)c1.
What is the InChIKey of butyl 3-hydroxy-4-methoxybenzoate?
The InChIKey is OUVJLGNEUIUYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-7-16-12(14)9-5-6-11(15-2)10(13)8-9/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of butyl 3-hydroxy-4-methoxybenzoate?
butyl 3-hydroxy-4-methoxybenzoate has a molecular weight of 224.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxy-4-methoxybenzoate is sourced from PubChem (CID 79556295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).