methyl 4-butoxybenzoate

C12H16O3 — CID 4226083

IUPACmethyl 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H16O3/c1-3-4-9-15-11-7-5-10(6-8-11)12(13)14-2/h5-8H,3-4,9H2,1-2H3
InChIKeyPUHCYTHGLBCWEA-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.65
Rot. Bonds5

About methyl 4-butoxybenzoate

methyl 4-butoxybenzoate (PubChem CID 4226083) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 4-butoxybenzoate.

Molecular Properties

Compound Namemethyl 4-butoxybenzoate
PubChem CID4226083
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H16O3/c1-3-4-9-15-11-7-5-10(6-8-11)12(13)14-2/h5-8H,3-4,9H2,1-2H3
InChIKeyPUHCYTHGLBCWEA-UHFFFAOYSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-butoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methylparaben
CID 7456
Propylparaben
CID 7175
Butylparaben
CID 7184
Ethylparaben
CID 8434
Benzyl 4-Hydroxybenzoate
CID 7180
Gabexate
CID 3447
4'-Methoxyacetophenone
CID 7476
4-Methoxybenzaldehyde
CID 31244
Heptyl p-hydroxybenzoate
CID 14138
Methyl anisate
CID 8499
4-Methoxybenzoic Acid
CID 7478
Phenyl benzoate
CID 7169

Frequently Asked Questions

What is the IUPAC name of methyl 4-butoxybenzoate?
The IUPAC name of methyl 4-butoxybenzoate (CID 4226083) is methyl 4-butoxybenzoate.
What is the SMILES notation for methyl 4-butoxybenzoate?
The canonical SMILES for methyl 4-butoxybenzoate is CCCCOc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-butoxybenzoate?
The InChIKey is PUHCYTHGLBCWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-4-9-15-11-7-5-10(6-8-11)12(13)14-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of methyl 4-butoxybenzoate?
methyl 4-butoxybenzoate has a molecular weight of 208.26 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxybenzoate is sourced from PubChem (CID 4226083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).