1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene

C17H27BrO — CID 154085988

IUPAC1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(OCCCCCCBr)cc1
InChIInChI=1S/C17H27BrO/c1-4-17(2,3)15-9-11-16(12-10-15)19-14-8-6-5-7-13-18/h9-12H,4-8,13-14H2,1-3H3
InChIKeyYUGPQZNQYFQKJV-UHFFFAOYSA-N
MW327.31 g/mol
LogP5.71
Rot. Bonds9

About 1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene

1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene (PubChem CID 154085988) has the molecular formula C17H27BrO and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene
PubChem CID154085988
Molecular FormulaC17H27BrO
Molecular Weight327.31 g/mol
Exact Mass326.12
IUPAC Name1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(OCCCCCCBr)cc1
InChIInChI=1S/C17H27BrO/c1-4-17(2,3)15-9-11-16(12-10-15)19-14-8-6-5-7-13-18/h9-12H,4-8,13-14H2,1-3H3
InChIKeyYUGPQZNQYFQKJV-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.31
LogP ≤ 55.71
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-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
N,N-dimethyl-4-[4-(2-methylbutan-2-yl)phenoxy]butan-1-amine
CID 2182203
dimethyl-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]azanium
CID 2182202
5-[4-(2-methylbutan-2-yl)phenoxy]-N-propan-2-ylpentan-1-amine
CID 63498583
5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile
CID 60673565
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine
CID 29015611
N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine
CID 54797456
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene?
The IUPAC name of 1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene (CID 154085988) is 1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene.
What is the SMILES notation for 1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene?
The canonical SMILES for 1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene is CCC(C)(C)c1ccc(OCCCCCCBr)cc1.
What is the InChIKey of 1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene?
The InChIKey is YUGPQZNQYFQKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO/c1-4-17(2,3)15-9-11-16(12-10-15)19-14-8-6-5-7-13-18/h9-12H,4-8,13-14H2,1-3H3.
What are the key properties of 1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene?
1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene has a molecular weight of 327.31 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene is sourced from PubChem (CID 154085988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).