1-(6-bromohexoxy)propylbenzene

C15H23BrO — CID 19798028

IUPAC1-(6-bromohexoxy)propylbenzene
SMILESCCC(OCCCCCCBr)c1ccccc1
InChIInChI=1S/C15H23BrO/c1-2-15(14-10-6-5-7-11-14)17-13-9-4-3-8-12-16/h5-7,10-11,15H,2-4,8-9,12-13H2,1H3
InChIKeyYGJCTDXQWHFYAR-UHFFFAOYSA-N
MW299.25 g/mol
LogP5.11
Rot. Bonds9

About 1-(6-bromohexoxy)propylbenzene

1-(6-bromohexoxy)propylbenzene (PubChem CID 19798028) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-(6-bromohexoxy)propylbenzene.

Molecular Properties

Compound Name1-(6-bromohexoxy)propylbenzene
PubChem CID19798028
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name1-(6-bromohexoxy)propylbenzene
SMILESCCC(OCCCCCCBr)c1ccccc1
InChIInChI=1S/C15H23BrO/c1-2-15(14-10-6-5-7-11-14)17-13-9-4-3-8-12-16/h5-7,10-11,15H,2-4,8-9,12-13H2,1H3
InChIKeyYGJCTDXQWHFYAR-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.25
LogP ≤ 55.11
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-pentoxypropylbenzene
CID 57033372
1-dodecoxyhexylbenzene
CID 174774790
2-[1-(6-bromohexoxy)propyl]-5-methylthiophene
CID 19996078
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
[2-bromo-1-(2-bromoethoxy)ethyl]benzene
CID 13011074
1-pentoxybutylbenzene
CID 173061669
2-hexoxy-N-methyl-2-phenylethanamine
CID 55036294
didecoxymethylbenzene
CID 150039155
1-bromododecane;cumene
CID 174305646
3-hexoxy-3-phenylpropanenitrile
CID 115002769
3-heptoxy-3-phenylpropanenitrile
CID 115002608
[1,2-bis(2-bromoethoxy)-2-phenylethyl]benzene
CID 10717396

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexoxy)propylbenzene?
The IUPAC name of 1-(6-bromohexoxy)propylbenzene (CID 19798028) is 1-(6-bromohexoxy)propylbenzene.
What is the SMILES notation for 1-(6-bromohexoxy)propylbenzene?
The canonical SMILES for 1-(6-bromohexoxy)propylbenzene is CCC(OCCCCCCBr)c1ccccc1.
What is the InChIKey of 1-(6-bromohexoxy)propylbenzene?
The InChIKey is YGJCTDXQWHFYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO/c1-2-15(14-10-6-5-7-11-14)17-13-9-4-3-8-12-16/h5-7,10-11,15H,2-4,8-9,12-13H2,1H3.
What are the key properties of 1-(6-bromohexoxy)propylbenzene?
1-(6-bromohexoxy)propylbenzene has a molecular weight of 299.25 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexoxy)propylbenzene is sourced from PubChem (CID 19798028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).