4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene

C16H25BrO2 — CID 23045318

IUPAC4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene
SMILESCc1ccc(OCCOCCCCCCBr)cc1C
InChIInChI=1S/C16H25BrO2/c1-14-7-8-16(13-15(14)2)19-12-11-18-10-6-4-3-5-9-17/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyMPJYNWLQTJLNMG-UHFFFAOYSA-N
MW329.28 g/mol
LogP4.65
Rot. Bonds10

About 4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene

4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene (PubChem CID 23045318) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene
PubChem CID23045318
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Name4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene
SMILESCc1ccc(OCCOCCCCCCBr)cc1C
InChIInChI=1S/C16H25BrO2/c1-14-7-8-16(13-15(14)2)19-12-11-18-10-6-4-3-5-9-17/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyMPJYNWLQTJLNMG-UHFFFAOYSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-hexoxyethoxy)ethoxy]-1,2-dimethylbenzene
CID 129113813
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
1,2-dimethyl-4-(2-propoxyethoxy)benzene
CID 155584258
2-[2-(3,4-dimethylphenoxy)ethoxy]ethanol
CID 61074623
2-(9-bromononoxy)-6-methylnaphthalene
CID 118670324
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-[3-(3,4-dimethylphenoxy)propoxy]-2-methylpropan-2-amine
CID 82354090
1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene
CID 71377683
1,2-dimethyl-4-propoxybenzene
CID 23549082

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene (CID 23045318) is 4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene is Cc1ccc(OCCOCCCCCCBr)cc1C.
What is the InChIKey of 4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene?
The InChIKey is MPJYNWLQTJLNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO2/c1-14-7-8-16(13-15(14)2)19-12-11-18-10-6-4-3-5-9-17/h7-8,13H,3-6,9-12H2,1-2H3.
What are the key properties of 4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene?
4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene has a molecular weight of 329.28 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene is sourced from PubChem (CID 23045318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).