3-bromo-4-(4-methylpentoxy)benzaldehyde

C13H17BrO2 — CID 83156913

IUPAC3-bromo-4-(4-methylpentoxy)benzaldehyde
SMILESCC(C)CCCOc1ccc(C=O)cc1Br
InChIInChI=1S/C13H17BrO2/c1-10(2)4-3-7-16-13-6-5-11(9-15)8-12(13)14/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyXHJMPCPVZVBWBV-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.08
Rot. Bonds6

About 3-bromo-4-(4-methylpentoxy)benzaldehyde

3-bromo-4-(4-methylpentoxy)benzaldehyde (PubChem CID 83156913) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 3-bromo-4-(4-methylpentoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(4-methylpentoxy)benzaldehyde
PubChem CID83156913
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name3-bromo-4-(4-methylpentoxy)benzaldehyde
SMILESCC(C)CCCOc1ccc(C=O)cc1Br
InChIInChI=1S/C13H17BrO2/c1-10(2)4-3-7-16-13-6-5-11(9-15)8-12(13)14/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyXHJMPCPVZVBWBV-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514041
3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 2219754
3-amino-4-(3-methylbutoxy)benzaldehyde
CID 82057087
3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde
CID 115870724
3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843
3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde
CID 125464811
3-bromo-4-(5-phenylpentoxy)benzaldehyde
CID 87319543
2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine
CID 83162261
3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde
CID 22683798
3-bromo-4-(difluoromethoxy)benzaldehyde;ethane
CID 177032368
3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222127

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methylpentoxy)benzaldehyde?
The IUPAC name of 3-bromo-4-(4-methylpentoxy)benzaldehyde (CID 83156913) is 3-bromo-4-(4-methylpentoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-4-(4-methylpentoxy)benzaldehyde?
The canonical SMILES for 3-bromo-4-(4-methylpentoxy)benzaldehyde is CC(C)CCCOc1ccc(C=O)cc1Br.
What is the InChIKey of 3-bromo-4-(4-methylpentoxy)benzaldehyde?
The InChIKey is XHJMPCPVZVBWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-10(2)4-3-7-16-13-6-5-11(9-15)8-12(13)14/h5-6,8-10H,3-4,7H2,1-2H3.
What are the key properties of 3-bromo-4-(4-methylpentoxy)benzaldehyde?
3-bromo-4-(4-methylpentoxy)benzaldehyde has a molecular weight of 285.18 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methylpentoxy)benzaldehyde is sourced from PubChem (CID 83156913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).