3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal

C14H19BrO2 — CID 117481967

IUPAC3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
SMILESCOc1c(C(C)C)cc(Br)c(C)c1CCC=O
InChIInChI=1S/C14H19BrO2/c1-9(2)12-8-13(15)10(3)11(6-5-7-16)14(12)17-4/h7-9H,5-6H2,1-4H3
InChIKeyUGLUFTQVMCHKST-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.02
Rot. Bonds5

About 3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal

3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal (PubChem CID 117481967) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal.

Molecular Properties

Compound Name3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
PubChem CID117481967
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
SMILESCOc1c(C(C)C)cc(Br)c(C)c1CCC=O
InChIInChI=1S/C14H19BrO2/c1-9(2)12-8-13(15)10(3)11(6-5-7-16)14(12)17-4/h7-9H,5-6H2,1-4H3
InChIKeyUGLUFTQVMCHKST-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.02
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-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
CID 117390156
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal
CID 117439561
5-bromo-2-methoxy-6-methyl-3-propan-2-ylbenzaldehyde
CID 84712956
3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal
CID 117354184
3-(5-bromo-2,3-difluoro-6-methoxyphenyl)propanal
CID 117447246
3-(3-ethyl-4-methoxy-5-propan-2-ylphenyl)propanal
CID 117340941
1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone
CID 117459118
2-amino-1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanol
CID 117486740
3-(6-bromo-2,3-dimethoxyphenyl)propanal
CID 117434965
3-(3-bromo-2,5-dimethoxyphenyl)propanal
CID 117434967
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)butanal
CID 117466883
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117490391

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal?
The IUPAC name of 3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal (CID 117481967) is 3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal.
What is the SMILES notation for 3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal?
The canonical SMILES for 3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal is COc1c(C(C)C)cc(Br)c(C)c1CCC=O.
What is the InChIKey of 3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal?
The InChIKey is UGLUFTQVMCHKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-9(2)12-8-13(15)10(3)11(6-5-7-16)14(12)17-4/h7-9H,5-6H2,1-4H3.
What are the key properties of 3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal?
3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal has a molecular weight of 299.21 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal is sourced from PubChem (CID 117481967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).