1-(5-bromohexoxy)-4-hexylbenzene

C18H29BrO — CID 91231401

IUPAC1-(5-bromohexoxy)-4-hexylbenzene
SMILESCCCCCCc1ccc(OCCCCC(C)Br)cc1
InChIInChI=1S/C18H29BrO/c1-3-4-5-6-10-17-11-13-18(14-12-17)20-15-8-7-9-16(2)19/h11-14,16H,3-10,15H2,1-2H3
InChIKeyYTGJZGRHBLOPST-UHFFFAOYSA-N
MW341.33 g/mol
LogP6.14
Rot. Bonds11

About 1-(5-bromohexoxy)-4-hexylbenzene

1-(5-bromohexoxy)-4-hexylbenzene (PubChem CID 91231401) has the molecular formula C18H29BrO and a molecular weight of 341.33 g/mol. Its IUPAC name is 1-(5-bromohexoxy)-4-hexylbenzene.

Molecular Properties

Compound Name1-(5-bromohexoxy)-4-hexylbenzene
PubChem CID91231401
Molecular FormulaC18H29BrO
Molecular Weight341.33 g/mol
Exact Mass340.14
IUPAC Name1-(5-bromohexoxy)-4-hexylbenzene
SMILESCCCCCCc1ccc(OCCCCC(C)Br)cc1
InChIInChI=1S/C18H29BrO/c1-3-4-5-6-10-17-11-13-18(14-12-17)20-15-8-7-9-16(2)19/h11-14,16H,3-10,15H2,1-2H3
InChIKeyYTGJZGRHBLOPST-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.33
LogP ≤ 56.14
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 1-(5-bromohexoxy)-4-hexylbenzene 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

1-hexoxy-4-pentylbenzene
CID 54277450
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-nonoxy-4-propylbenzene
CID 118632119
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine
CID 139802879
5-(4-heptoxyphenyl)-3-methylpentan-2-ol
CID 143147990
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
4-[4-(4-decoxyphenyl)phenyl]butan-2-ol
CID 18927874
2-(4-heptylphenoxy)ethanamine;hydrochloride
CID 164576424

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromohexoxy)-4-hexylbenzene?
The IUPAC name of 1-(5-bromohexoxy)-4-hexylbenzene (CID 91231401) is 1-(5-bromohexoxy)-4-hexylbenzene.
What is the SMILES notation for 1-(5-bromohexoxy)-4-hexylbenzene?
The canonical SMILES for 1-(5-bromohexoxy)-4-hexylbenzene is CCCCCCc1ccc(OCCCCC(C)Br)cc1.
What is the InChIKey of 1-(5-bromohexoxy)-4-hexylbenzene?
The InChIKey is YTGJZGRHBLOPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO/c1-3-4-5-6-10-17-11-13-18(14-12-17)20-15-8-7-9-16(2)19/h11-14,16H,3-10,15H2,1-2H3.
What are the key properties of 1-(5-bromohexoxy)-4-hexylbenzene?
1-(5-bromohexoxy)-4-hexylbenzene has a molecular weight of 341.33 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromohexoxy)-4-hexylbenzene is sourced from PubChem (CID 91231401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).