5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde

C14H19BrO4 — CID 103409942

IUPAC5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
SMILESCOCCOCCCOc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C14H19BrO4/c1-11-8-13(15)9-12(10-16)14(11)19-5-3-4-18-7-6-17-2/h8-10H,3-7H2,1-2H3
InChIKeyIGBVFYGLEGWTPL-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.00
Rot. Bonds9

About 5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde

5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde (PubChem CID 103409942) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
PubChem CID103409942
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
SMILESCOCCOCCCOc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C14H19BrO4/c1-11-8-13(15)9-12(10-16)14(11)19-5-3-4-18-7-6-17-2/h8-10H,3-7H2,1-2H3
InChIKeyIGBVFYGLEGWTPL-UHFFFAOYSA-N
XLogP3.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylbenzaldehyde
CID 155578590
4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
CID 112620752
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
CID 103409144
5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
CID 112620578
3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde
CID 107738282
2-[2-(2-methoxyethoxy)ethoxy]-3,4,5-trimethylbenzaldehyde
CID 155578596
5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde
CID 112620590
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde
CID 114472688
N-[[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]methyl]ethanamine
CID 103177966
5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene
CID 112621295

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde?
The IUPAC name of 5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde (CID 103409942) is 5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde.
What is the SMILES notation for 5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde?
The canonical SMILES for 5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde is COCCOCCCOc1c(C)cc(Br)cc1C=O.
What is the InChIKey of 5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde?
The InChIKey is IGBVFYGLEGWTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-11-8-13(15)9-12(10-16)14(11)19-5-3-4-18-7-6-17-2/h8-10H,3-7H2,1-2H3.
What are the key properties of 5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde?
5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde has a molecular weight of 331.21 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde is sourced from PubChem (CID 103409942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).