3-(5-bromo-4-methoxy-2-methylphenyl)butanal

C12H15BrO2 — CID 117430347

IUPAC3-(5-bromo-4-methoxy-2-methylphenyl)butanal
SMILESCOc1cc(C)c(C(C)CC=O)cc1Br
InChIInChI=1S/C12H15BrO2/c1-8(4-5-14)10-7-11(13)12(15-3)6-9(10)2/h5-8H,4H2,1-3H3
InChIKeyKLMZIWGNKAKFSU-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.46
Rot. Bonds4

About 3-(5-bromo-4-methoxy-2-methylphenyl)butanal

3-(5-bromo-4-methoxy-2-methylphenyl)butanal (PubChem CID 117430347) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 3-(5-bromo-4-methoxy-2-methylphenyl)butanal.

Molecular Properties

Compound Name3-(5-bromo-4-methoxy-2-methylphenyl)butanal
PubChem CID117430347
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3-(5-bromo-4-methoxy-2-methylphenyl)butanal
SMILESCOc1cc(C)c(C(C)CC=O)cc1Br
InChIInChI=1S/C12H15BrO2/c1-8(4-5-14)10-7-11(13)12(15-3)6-9(10)2/h5-8H,4H2,1-3H3
InChIKeyKLMZIWGNKAKFSU-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-(5-bromo-2,3-difluoro-4-methoxyphenyl)butanal
CID 117472932
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
CID 117472934
3-(2-bromo-3-methoxyphenyl)butanal
CID 117395551
3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
CID 117318153
3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal
CID 117442086
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal
CID 117458994

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methoxy-2-methylphenyl)butanal?
The IUPAC name of 3-(5-bromo-4-methoxy-2-methylphenyl)butanal (CID 117430347) is 3-(5-bromo-4-methoxy-2-methylphenyl)butanal.
What is the SMILES notation for 3-(5-bromo-4-methoxy-2-methylphenyl)butanal?
The canonical SMILES for 3-(5-bromo-4-methoxy-2-methylphenyl)butanal is COc1cc(C)c(C(C)CC=O)cc1Br.
What is the InChIKey of 3-(5-bromo-4-methoxy-2-methylphenyl)butanal?
The InChIKey is KLMZIWGNKAKFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-8(4-5-14)10-7-11(13)12(15-3)6-9(10)2/h5-8H,4H2,1-3H3.
What are the key properties of 3-(5-bromo-4-methoxy-2-methylphenyl)butanal?
3-(5-bromo-4-methoxy-2-methylphenyl)butanal has a molecular weight of 271.15 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methoxy-2-methylphenyl)butanal is sourced from PubChem (CID 117430347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).