1-(5-bromopentoxy)-4-tert-butylbenzene

C15H23BrO — CID 5186697

IUPAC1-(5-bromopentoxy)-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(OCCCCCBr)cc1
InChIInChI=1S/C15H23BrO/c1-15(2,3)13-7-9-14(10-8-13)17-12-6-4-5-11-16/h7-10H,4-6,11-12H2,1-3H3
InChIKeyYIYDSZRQIKKMQH-UHFFFAOYSA-N
MW299.25 g/mol
LogP4.93
Rot. Bonds6

About 1-(5-bromopentoxy)-4-tert-butylbenzene

1-(5-bromopentoxy)-4-tert-butylbenzene (PubChem CID 5186697) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-(5-bromopentoxy)-4-tert-butylbenzene.

Molecular Properties

Compound Name1-(5-bromopentoxy)-4-tert-butylbenzene
PubChem CID5186697
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name1-(5-bromopentoxy)-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(OCCCCCBr)cc1
InChIInChI=1S/C15H23BrO/c1-15(2,3)13-7-9-14(10-8-13)17-12-6-4-5-11-16/h7-10H,4-6,11-12H2,1-3H3
InChIKeyYIYDSZRQIKKMQH-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 54.93
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-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene
CID 154085988
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
4-[[4-[10-[4-[bis(4-tert-butylphenyl)-(4-hydroxyphenyl)methyl]phenoxy]decoxy]phenyl]-bis(4-tert-butylphenyl)methyl]phenol
CID 15189872
1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene
CID 132534710
4-(4-tert-butylphenoxy)-N-methylbutan-1-amine
CID 62454221
N-tert-butyl-5-(4-tert-butylphenoxy)pentan-1-amine
CID 63497163
4-(4-tert-butylphenoxy)-N,N-diethylbutan-1-amine
CID 2058010
CID 147476993
CID 147476993
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopentoxy)-4-tert-butylbenzene?
The IUPAC name of 1-(5-bromopentoxy)-4-tert-butylbenzene (CID 5186697) is 1-(5-bromopentoxy)-4-tert-butylbenzene.
What is the SMILES notation for 1-(5-bromopentoxy)-4-tert-butylbenzene?
The canonical SMILES for 1-(5-bromopentoxy)-4-tert-butylbenzene is CC(C)(C)c1ccc(OCCCCCBr)cc1.
What is the InChIKey of 1-(5-bromopentoxy)-4-tert-butylbenzene?
The InChIKey is YIYDSZRQIKKMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO/c1-15(2,3)13-7-9-14(10-8-13)17-12-6-4-5-11-16/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of 1-(5-bromopentoxy)-4-tert-butylbenzene?
1-(5-bromopentoxy)-4-tert-butylbenzene has a molecular weight of 299.25 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentoxy)-4-tert-butylbenzene is sourced from PubChem (CID 5186697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).