1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene

C18H29BrO — CID 63499116

IUPAC1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCCCBr)cc1
InChIInChI=1S/C18H29BrO/c1-17(2,3)14-18(4,5)15-8-10-16(11-9-15)20-13-7-6-12-19/h8-11H,6-7,12-14H2,1-5H3
InChIKeyKTKZLMJJSTXCIS-UHFFFAOYSA-N
MW341.33 g/mol
LogP5.95
Rot. Bonds7

About 1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene

1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 63499116) has the molecular formula C18H29BrO and a molecular weight of 341.33 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID63499116
Molecular FormulaC18H29BrO
Molecular Weight341.33 g/mol
Exact Mass340.14
IUPAC Name1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCCCBr)cc1
InChIInChI=1S/C18H29BrO/c1-17(2,3)14-18(4,5)15-8-10-16(11-9-15)20-13-7-6-12-19/h8-11H,6-7,12-14H2,1-5H3
InChIKeyKTKZLMJJSTXCIS-UHFFFAOYSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.33
LogP ≤ 55.95
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-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
CID 177328494
ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
CID 144516438
benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide
CID 177328378
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319
1-(7-bromoheptoxy)-4-[4-ethyl-3-methyl-6-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]hexyl]benzene
CID 177328471
N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
CID 19818977
sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243325
1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 130452071
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine
CID 177328633

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene (CID 63499116) is 1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene is CC(C)(C)CC(C)(C)c1ccc(OCCCCBr)cc1.
What is the InChIKey of 1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is KTKZLMJJSTXCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO/c1-17(2,3)14-18(4,5)15-8-10-16(11-9-15)20-13-7-6-12-19/h8-11H,6-7,12-14H2,1-5H3.
What are the key properties of 1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene?
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 341.33 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 63499116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).