5-bromopentoxymethylbenzene;1,5-dibromopentane

C17H27Br3O — CID 161240377

IUPAC5-bromopentoxymethylbenzene;1,5-dibromopentane
SMILESBrCCCCCBr.BrCCCCCOCc1ccccc1
InChIInChI=1S/C12H17BrO.C5H10Br2/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12;6-4-2-1-3-5-7/h1,3-4,7-8H,2,5-6,9-11H2;1-5H2
InChIKeyUZXMZESEKJHFEH-UHFFFAOYSA-N
MW487.11 g/mol
LogP6.71
Rot. Bonds11

About 5-bromopentoxymethylbenzene;1,5-dibromopentane

5-bromopentoxymethylbenzene;1,5-dibromopentane (PubChem CID 161240377) has the molecular formula C17H27Br3O and a molecular weight of 487.11 g/mol. Its IUPAC name is 5-bromopentoxymethylbenzene;1,5-dibromopentane.

Molecular Properties

Compound Name5-bromopentoxymethylbenzene;1,5-dibromopentane
PubChem CID161240377
Molecular FormulaC17H27Br3O
Molecular Weight487.11 g/mol
Exact Mass483.96
IUPAC Name5-bromopentoxymethylbenzene;1,5-dibromopentane
SMILESBrCCCCCBr.BrCCCCCOCc1ccccc1
InChIInChI=1S/C12H17BrO.C5H10Br2/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12;6-4-2-1-3-5-7/h1,3-4,7-8H,2,5-6,9-11H2;1-5H2
InChIKeyUZXMZESEKJHFEH-UHFFFAOYSA-N
XLogP6.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.11
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

15-bromopentadecoxymethylbenzene
CID 11338468
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
(9-bromo-9,9-dideuteriononoxy)methylbenzene
CID 162744112
4-(8-bromooctoxy)butylbenzene
CID 67807190
1-bromotridecane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-dodecoxyethoxymethylbenzene;ethane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 159782559
1-bromo-3-(5-bromopentoxymethyl)benzene
CID 82828091
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
tris(8-phenylmethoxyoctyl)borane
CID 102473578

Frequently Asked Questions

What is the IUPAC name of 5-bromopentoxymethylbenzene;1,5-dibromopentane?
The IUPAC name of 5-bromopentoxymethylbenzene;1,5-dibromopentane (CID 161240377) is 5-bromopentoxymethylbenzene;1,5-dibromopentane.
What is the SMILES notation for 5-bromopentoxymethylbenzene;1,5-dibromopentane?
The canonical SMILES for 5-bromopentoxymethylbenzene;1,5-dibromopentane is BrCCCCCBr.BrCCCCCOCc1ccccc1.
What is the InChIKey of 5-bromopentoxymethylbenzene;1,5-dibromopentane?
The InChIKey is UZXMZESEKJHFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO.C5H10Br2/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12;6-4-2-1-3-5-7/h1,3-4,7-8H,2,5-6,9-11H2;1-5H2.
What are the key properties of 5-bromopentoxymethylbenzene;1,5-dibromopentane?
5-bromopentoxymethylbenzene;1,5-dibromopentane has a molecular weight of 487.11 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentoxymethylbenzene;1,5-dibromopentane is sourced from PubChem (CID 161240377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).