5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde

C13H17BrO2 — CID 112620578

IUPAC5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
SMILESCc1cc(Br)cc(C=O)c1OCCC(C)C
InChIInChI=1S/C13H17BrO2/c1-9(2)4-5-16-13-10(3)6-12(14)7-11(13)8-15/h6-9H,4-5H2,1-3H3
InChIKeyORBNGJJLDAGEAS-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.99
Rot. Bonds5

About 5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde

5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde (PubChem CID 112620578) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
PubChem CID112620578
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
SMILESCc1cc(Br)cc(C=O)c1OCCC(C)C
InChIInChI=1S/C13H17BrO2/c1-9(2)4-5-16-13-10(3)6-12(14)7-11(13)8-15/h6-9H,4-5H2,1-3H3
InChIKeyORBNGJJLDAGEAS-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.99
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

2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile
CID 114266287
5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde
CID 112620590
5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
CID 112620685
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde
CID 114472688
5-bromo-3-methyl-2-propan-2-yloxybenzaldehyde
CID 83901418
5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
CID 103409942
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
CID 112620752
5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde
CID 106725184
5-bromo-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzaldehyde
CID 115961814

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde?
The IUPAC name of 5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde (CID 112620578) is 5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde.
What is the SMILES notation for 5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde?
The canonical SMILES for 5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde is Cc1cc(Br)cc(C=O)c1OCCC(C)C.
What is the InChIKey of 5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde?
The InChIKey is ORBNGJJLDAGEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-9(2)4-5-16-13-10(3)6-12(14)7-11(13)8-15/h6-9H,4-5H2,1-3H3.
What are the key properties of 5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde?
5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde has a molecular weight of 285.18 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde is sourced from PubChem (CID 112620578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).