[4-(bromomethyl)-4-ethyloctyl]benzene

C17H27Br — CID 66047831

IUPAC[4-(bromomethyl)-4-ethyloctyl]benzene
SMILESCCCCC(CC)(CBr)CCCc1ccccc1
InChIInChI=1S/C17H27Br/c1-3-5-13-17(4-2,15-18)14-9-12-16-10-7-6-8-11-16/h6-8,10-11H,3-5,9,12-15H2,1-2H3
InChIKeyYOOHQVDROMACCI-UHFFFAOYSA-N
MW311.31 g/mol
LogP5.99
Rot. Bonds9

About [4-(bromomethyl)-4-ethyloctyl]benzene

[4-(bromomethyl)-4-ethyloctyl]benzene (PubChem CID 66047831) has the molecular formula C17H27Br and a molecular weight of 311.31 g/mol. Its IUPAC name is [4-(bromomethyl)-4-ethyloctyl]benzene.

Molecular Properties

Compound Name[4-(bromomethyl)-4-ethyloctyl]benzene
PubChem CID66047831
Molecular FormulaC17H27Br
Molecular Weight311.31 g/mol
Exact Mass310.13
IUPAC Name[4-(bromomethyl)-4-ethyloctyl]benzene
SMILESCCCCC(CC)(CBr)CCCc1ccccc1
InChIInChI=1S/C17H27Br/c1-3-5-13-17(4-2,15-18)14-9-12-16-10-7-6-8-11-16/h6-8,10-11H,3-5,9,12-15H2,1-2H3
InChIKeyYOOHQVDROMACCI-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.31
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-diethyl-5-phenyl-N-propylpentan-1-amine
CID 63509322
5-(bromomethyl)-5-ethyldecane
CID 66050234
N,2,2-triethyl-5-phenylpentan-1-amine
CID 63508622
1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene
CID 66050230
2,2-diethylundecylbenzene
CID 151975771
1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene
CID 66050456
octylbenzene
CID 16607
butylbenzene;propylbenzene
CID 142022125
pentadecane;pentadecylbenzene
CID 174970881
octacosylbenzene
CID 14228596
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-4-ethyloctyl]benzene?
The IUPAC name of [4-(bromomethyl)-4-ethyloctyl]benzene (CID 66047831) is [4-(bromomethyl)-4-ethyloctyl]benzene.
What is the SMILES notation for [4-(bromomethyl)-4-ethyloctyl]benzene?
The canonical SMILES for [4-(bromomethyl)-4-ethyloctyl]benzene is CCCCC(CC)(CBr)CCCc1ccccc1.
What is the InChIKey of [4-(bromomethyl)-4-ethyloctyl]benzene?
The InChIKey is YOOHQVDROMACCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Br/c1-3-5-13-17(4-2,15-18)14-9-12-16-10-7-6-8-11-16/h6-8,10-11H,3-5,9,12-15H2,1-2H3.
What are the key properties of [4-(bromomethyl)-4-ethyloctyl]benzene?
[4-(bromomethyl)-4-ethyloctyl]benzene has a molecular weight of 311.31 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-4-ethyloctyl]benzene is sourced from PubChem (CID 66047831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).