3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde

C12H15BrO3 — CID 19861815

IUPAC3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde
SMILESCOc1c(C(C)(C)C)cc(C=O)c(O)c1Br
InChIInChI=1S/C12H15BrO3/c1-12(2,3)8-5-7(6-14)10(15)9(13)11(8)16-4/h5-6,15H,1-4H3
InChIKeyJJWPRAWSHSZJRM-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.27
Rot. Bonds2

About 3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde

3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde (PubChem CID 19861815) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde
PubChem CID19861815
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde
SMILESCOc1c(C(C)(C)C)cc(C=O)c(O)c1Br
InChIInChI=1S/C12H15BrO3/c1-12(2,3)8-5-7(6-14)10(15)9(13)11(8)16-4/h5-6,15H,1-4H3
InChIKeyJJWPRAWSHSZJRM-UHFFFAOYSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde?
The IUPAC name of 3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde (CID 19861815) is 3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde.
What is the SMILES notation for 3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde?
The canonical SMILES for 3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde is COc1c(C(C)(C)C)cc(C=O)c(O)c1Br.
What is the InChIKey of 3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde?
The InChIKey is JJWPRAWSHSZJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-12(2,3)8-5-7(6-14)10(15)9(13)11(8)16-4/h5-6,15H,1-4H3.
What are the key properties of 3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde?
3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde has a molecular weight of 287.15 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde is sourced from PubChem (CID 19861815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).