3-bromo-5-butoxy-4-hydroxybenzaldehyde

C11H13BrO3 — CID 102132609

IUPAC3-bromo-5-butoxy-4-hydroxybenzaldehyde
SMILESCCCCOc1cc(C=O)cc(Br)c1O
InChIInChI=1S/C11H13BrO3/c1-2-3-4-15-10-6-8(7-13)5-9(12)11(10)14/h5-7,14H,2-4H2,1H3
InChIKeyDEGCFXXSAPHSMT-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.15
Rot. Bonds5

About 3-bromo-5-butoxy-4-hydroxybenzaldehyde

3-bromo-5-butoxy-4-hydroxybenzaldehyde (PubChem CID 102132609) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-bromo-5-butoxy-4-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-5-butoxy-4-hydroxybenzaldehyde
PubChem CID102132609
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name3-bromo-5-butoxy-4-hydroxybenzaldehyde
SMILESCCCCOc1cc(C=O)cc(Br)c1O
InChIInChI=1S/C11H13BrO3/c1-2-3-4-15-10-6-8(7-13)5-9(12)11(10)14/h5-7,14H,2-4H2,1H3
InChIKeyDEGCFXXSAPHSMT-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-5-butoxy-4-hydroxybenzaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-butoxy-4-hydroxybenzaldehyde?
The IUPAC name of 3-bromo-5-butoxy-4-hydroxybenzaldehyde (CID 102132609) is 3-bromo-5-butoxy-4-hydroxybenzaldehyde.
What is the SMILES notation for 3-bromo-5-butoxy-4-hydroxybenzaldehyde?
The canonical SMILES for 3-bromo-5-butoxy-4-hydroxybenzaldehyde is CCCCOc1cc(C=O)cc(Br)c1O.
What is the InChIKey of 3-bromo-5-butoxy-4-hydroxybenzaldehyde?
The InChIKey is DEGCFXXSAPHSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-2-3-4-15-10-6-8(7-13)5-9(12)11(10)14/h5-7,14H,2-4H2,1H3.
What are the key properties of 3-bromo-5-butoxy-4-hydroxybenzaldehyde?
3-bromo-5-butoxy-4-hydroxybenzaldehyde has a molecular weight of 273.13 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-butoxy-4-hydroxybenzaldehyde is sourced from PubChem (CID 102132609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).