1-(11-bromoundecoxy)-4-methylbenzene

C18H29BrO — CID 67541191

IUPAC1-(11-bromoundecoxy)-4-methylbenzene
SMILESCc1ccc(OCCCCCCCCCCCBr)cc1
InChIInChI=1S/C18H29BrO/c1-17-11-13-18(14-12-17)20-16-10-8-6-4-2-3-5-7-9-15-19/h11-14H,2-10,15-16H2,1H3
InChIKeyAKPHEJLKLWAWAP-UHFFFAOYSA-N
MW341.33 g/mol
LogP6.28
Rot. Bonds12

About 1-(11-bromoundecoxy)-4-methylbenzene

1-(11-bromoundecoxy)-4-methylbenzene (PubChem CID 67541191) has the molecular formula C18H29BrO and a molecular weight of 341.33 g/mol. Its IUPAC name is 1-(11-bromoundecoxy)-4-methylbenzene.

Molecular Properties

Compound Name1-(11-bromoundecoxy)-4-methylbenzene
PubChem CID67541191
Molecular FormulaC18H29BrO
Molecular Weight341.33 g/mol
Exact Mass340.14
IUPAC Name1-(11-bromoundecoxy)-4-methylbenzene
SMILESCc1ccc(OCCCCCCCCCCCBr)cc1
InChIInChI=1S/C18H29BrO/c1-17-11-13-18(14-12-17)20-16-10-8-6-4-2-3-5-7-9-15-19/h11-14H,2-10,15-16H2,1H3
InChIKeyAKPHEJLKLWAWAP-UHFFFAOYSA-N
XLogP6.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.33
LogP ≤ 56.28
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

1-(9-bromononoxy)-4-methylbenzene
CID 105343245
2-(9-bromononoxy)-6-methylnaphthalene
CID 118670324
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
CID 147476993
CID 147476993
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
1-(6-bromohexoxy)-4-methylsulfanylbenzene
CID 18921861
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
1-(2-bromoethoxymethoxy)-4-methylbenzene
CID 165356249

Frequently Asked Questions

What is the IUPAC name of 1-(11-bromoundecoxy)-4-methylbenzene?
The IUPAC name of 1-(11-bromoundecoxy)-4-methylbenzene (CID 67541191) is 1-(11-bromoundecoxy)-4-methylbenzene.
What is the SMILES notation for 1-(11-bromoundecoxy)-4-methylbenzene?
The canonical SMILES for 1-(11-bromoundecoxy)-4-methylbenzene is Cc1ccc(OCCCCCCCCCCCBr)cc1.
What is the InChIKey of 1-(11-bromoundecoxy)-4-methylbenzene?
The InChIKey is AKPHEJLKLWAWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO/c1-17-11-13-18(14-12-17)20-16-10-8-6-4-2-3-5-7-9-15-19/h11-14H,2-10,15-16H2,1H3.
What are the key properties of 1-(11-bromoundecoxy)-4-methylbenzene?
1-(11-bromoundecoxy)-4-methylbenzene has a molecular weight of 341.33 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-bromoundecoxy)-4-methylbenzene is sourced from PubChem (CID 67541191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).