3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal

C14H18Br2O2 — CID 171078914

IUPAC3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal
SMILESCC(C)(C=O)COCCC(Br)c1cccc(Br)c1
InChIInChI=1S/C14H18Br2O2/c1-14(2,9-17)10-18-7-6-13(16)11-4-3-5-12(15)8-11/h3-5,8-9,13H,6-7,10H2,1-2H3
InChIKeyTUUQZXSUSUXBRE-UHFFFAOYSA-N
MW378.10 g/mol
LogP4.52
Rot. Bonds7

About 3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal

3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal (PubChem CID 171078914) has the molecular formula C14H18Br2O2 and a molecular weight of 378.10 g/mol. Its IUPAC name is 3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal
PubChem CID171078914
Molecular FormulaC14H18Br2O2
Molecular Weight378.10 g/mol
Exact Mass375.97
IUPAC Name3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal
SMILESCC(C)(C=O)COCCC(Br)c1cccc(Br)c1
InChIInChI=1S/C14H18Br2O2/c1-14(2,9-17)10-18-7-6-13(16)11-4-3-5-12(15)8-11/h3-5,8-9,13H,6-7,10H2,1-2H3
InChIKeyTUUQZXSUSUXBRE-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.10
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-7-(3-bromophenyl)-2,2-dimethylheptanal
CID 171079837
7-bromo-7-(3-bromophenyl)-2,2-dimethylheptan-1-ol
CID 171079501
1-bromo-3-(1,2-dibromoethyl)benzene
CID 139746673
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine
CID 106457162
2-(3-bromophenyl)-2-methoxyacetaldehyde
CID 83840143
2-(3-bromophenyl)butanal
CID 83839920
2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
CID 79430248
1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene
CID 112592474
(R)-(3-bromophenyl)-diethoxyphosphorylmethanol
CID 129391567
benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate
CID 171078217
1-bromo-3-[1-bromo-2-(2-methoxyphenyl)ethyl]benzene
CID 55225417

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal?
The IUPAC name of 3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal (CID 171078914) is 3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal?
The canonical SMILES for 3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal is CC(C)(C=O)COCCC(Br)c1cccc(Br)c1.
What is the InChIKey of 3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal?
The InChIKey is TUUQZXSUSUXBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O2/c1-14(2,9-17)10-18-7-6-13(16)11-4-3-5-12(15)8-11/h3-5,8-9,13H,6-7,10H2,1-2H3.
What are the key properties of 3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal?
3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal has a molecular weight of 378.10 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-3-(3-bromophenyl)propoxy]-2,2-dimethylpropanal is sourced from PubChem (CID 171078914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).