2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde

C13H17BrO4 — CID 87391738

IUPAC2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde
SMILESCc1cc(OCC(O)CO)cc(C)c1C(Br)C=O
InChIInChI=1S/C13H17BrO4/c1-8-3-11(18-7-10(17)5-15)4-9(2)13(8)12(14)6-16/h3-4,6,10,12,15,17H,5,7H2,1-2H3
InChIKeyKXMXNDNJOVHTBF-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.67
Rot. Bonds6

About 2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde

2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde (PubChem CID 87391738) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde
PubChem CID87391738
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde
SMILESCc1cc(OCC(O)CO)cc(C)c1C(Br)C=O
InChIInChI=1S/C13H17BrO4/c1-8-3-11(18-7-10(17)5-15)4-9(2)13(8)12(14)6-16/h3-4,6,10,12,15,17H,5,7H2,1-2H3
InChIKeyKXMXNDNJOVHTBF-UHFFFAOYSA-N
XLogP1.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol
CID 66816322
3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol
CID 18362183
2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde
CID 87392232
3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol
CID 70408589
3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]ethyl]phenoxy]propane-1,2-diol
CID 139630943
3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 70644511
3-(4-methyl-3-propylphenoxy)propane-1,2-diol
CID 53439734
3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol
CID 82850178
2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone
CID 163445811
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
3-(3-butyl-4-methylphenoxy)propane-1,2-diol
CID 57092257

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde?
The IUPAC name of 2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde (CID 87391738) is 2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde.
What is the SMILES notation for 2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde?
The canonical SMILES for 2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde is Cc1cc(OCC(O)CO)cc(C)c1C(Br)C=O.
What is the InChIKey of 2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde?
The InChIKey is KXMXNDNJOVHTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-8-3-11(18-7-10(17)5-15)4-9(2)13(8)12(14)6-16/h3-4,6,10,12,15,17H,5,7H2,1-2H3.
What are the key properties of 2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde?
2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde has a molecular weight of 317.18 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde is sourced from PubChem (CID 87391738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).