4-(8-bromooctoxy)butylbenzene

C18H29BrO — CID 67807190

IUPAC4-(8-bromooctoxy)butylbenzene
SMILESBrCCCCCCCCOCCCCc1ccccc1
InChIInChI=1S/C18H29BrO/c19-15-9-3-1-2-4-10-16-20-17-11-8-14-18-12-6-5-7-13-18/h5-7,12-13H,1-4,8-11,14-17H2
InChIKeyKEZUCCTUQBLZOI-UHFFFAOYSA-N
MW341.33 g/mol
LogP5.76
Rot. Bonds13

About 4-(8-bromooctoxy)butylbenzene

4-(8-bromooctoxy)butylbenzene (PubChem CID 67807190) has the molecular formula C18H29BrO and a molecular weight of 341.33 g/mol. Its IUPAC name is 4-(8-bromooctoxy)butylbenzene.

Molecular Properties

Compound Name4-(8-bromooctoxy)butylbenzene
PubChem CID67807190
Molecular FormulaC18H29BrO
Molecular Weight341.33 g/mol
Exact Mass340.14
IUPAC Name4-(8-bromooctoxy)butylbenzene
SMILESBrCCCCCCCCOCCCCc1ccccc1
InChIInChI=1S/C18H29BrO/c19-15-9-3-1-2-4-10-16-20-17-11-8-14-18-12-6-5-7-13-18/h5-7,12-13H,1-4,8-11,14-17H2
InChIKeyKEZUCCTUQBLZOI-UHFFFAOYSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.33
LogP ≤ 55.76
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'}

Analyze 4-(8-bromooctoxy)butylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(8-phenyloctoxy)octylbenzene
CID 56628536
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
lithium;4-bromobutylbenzene;hydride
CID 175042628
5-pentoxypentylbenzene
CID 19046566
10-butoxydecylbenzene
CID 151496754
14-propoxytetradecylbenzene
CID 126562833
4-octadecoxybutylbenzene
CID 70977182
6-propoxyhexylbenzene
CID 54255597
4-heptoxybutylbenzene;methane
CID 158099440
carbanide;4-heptoxybutylbenzene
CID 158344773
6-ethoxyhexylbenzene
CID 54300935

Frequently Asked Questions

What is the IUPAC name of 4-(8-bromooctoxy)butylbenzene?
The IUPAC name of 4-(8-bromooctoxy)butylbenzene (CID 67807190) is 4-(8-bromooctoxy)butylbenzene.
What is the SMILES notation for 4-(8-bromooctoxy)butylbenzene?
The canonical SMILES for 4-(8-bromooctoxy)butylbenzene is BrCCCCCCCCOCCCCc1ccccc1.
What is the InChIKey of 4-(8-bromooctoxy)butylbenzene?
The InChIKey is KEZUCCTUQBLZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO/c19-15-9-3-1-2-4-10-16-20-17-11-8-14-18-12-6-5-7-13-18/h5-7,12-13H,1-4,8-11,14-17H2.
What are the key properties of 4-(8-bromooctoxy)butylbenzene?
4-(8-bromooctoxy)butylbenzene has a molecular weight of 341.33 g/mol, XLogP of 5.76, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromooctoxy)butylbenzene is sourced from PubChem (CID 67807190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).