1-(8-bromooctoxy)-4-octylbenzene

C22H37BrO — CID 71362088

IUPAC1-(8-bromooctoxy)-4-octylbenzene
SMILESCCCCCCCCc1ccc(OCCCCCCCCBr)cc1
InChIInChI=1S/C22H37BrO/c1-2-3-4-5-8-11-14-21-15-17-22(18-16-21)24-20-13-10-7-6-9-12-19-23/h15-18H,2-14,19-20H2,1H3
InChIKeyDTHWLKKAFVOAGA-UHFFFAOYSA-N
MW397.44 g/mol
LogP7.70
Rot. Bonds16

About 1-(8-bromooctoxy)-4-octylbenzene

1-(8-bromooctoxy)-4-octylbenzene (PubChem CID 71362088) has the molecular formula C22H37BrO and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-(8-bromooctoxy)-4-octylbenzene.

Molecular Properties

Compound Name1-(8-bromooctoxy)-4-octylbenzene
PubChem CID71362088
Molecular FormulaC22H37BrO
Molecular Weight397.44 g/mol
Exact Mass396.20
IUPAC Name1-(8-bromooctoxy)-4-octylbenzene
SMILESCCCCCCCCc1ccc(OCCCCCCCCBr)cc1
InChIInChI=1S/C22H37BrO/c1-2-3-4-5-8-11-14-21-15-17-22(18-16-21)24-20-13-10-7-6-9-12-19-23/h15-18H,2-14,19-20H2,1H3
InChIKeyDTHWLKKAFVOAGA-UHFFFAOYSA-N
XLogP7.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 57.70
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-(4-bromobutoxy)-4-butylbenzene
CID 67807255
1-hexoxy-4-pentylbenzene
CID 54277450
[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene
CID 10811152
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
1-nonoxy-4-propylbenzene
CID 118632119
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
1-(5-bromohexoxy)-4-hexylbenzene
CID 91231401
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
2-(4-heptylphenoxy)ethanamine;hydrochloride
CID 164576424

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromooctoxy)-4-octylbenzene?
The IUPAC name of 1-(8-bromooctoxy)-4-octylbenzene (CID 71362088) is 1-(8-bromooctoxy)-4-octylbenzene.
What is the SMILES notation for 1-(8-bromooctoxy)-4-octylbenzene?
The canonical SMILES for 1-(8-bromooctoxy)-4-octylbenzene is CCCCCCCCc1ccc(OCCCCCCCCBr)cc1.
What is the InChIKey of 1-(8-bromooctoxy)-4-octylbenzene?
The InChIKey is DTHWLKKAFVOAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BrO/c1-2-3-4-5-8-11-14-21-15-17-22(18-16-21)24-20-13-10-7-6-9-12-19-23/h15-18H,2-14,19-20H2,1H3.
What are the key properties of 1-(8-bromooctoxy)-4-octylbenzene?
1-(8-bromooctoxy)-4-octylbenzene has a molecular weight of 397.44 g/mol, XLogP of 7.70, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromooctoxy)-4-octylbenzene is sourced from PubChem (CID 71362088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).