1-bromo-16,16-diethyloctadecane

C22H45Br — CID 141121710

IUPAC1-bromo-16,16-diethyloctadecane
SMILESCCC(CC)(CC)CCCCCCCCCCCCCCCBr
InChIInChI=1S/C22H45Br/c1-4-22(5-2,6-3)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23/h4-21H2,1-3H3
InChIKeyYVXYWIJRETXJPZ-UHFFFAOYSA-N
MW389.51 g/mol
LogP9.06
Rot. Bonds18

About 1-bromo-16,16-diethyloctadecane

1-bromo-16,16-diethyloctadecane (PubChem CID 141121710) has the molecular formula C22H45Br and a molecular weight of 389.51 g/mol. Its IUPAC name is 1-bromo-16,16-diethyloctadecane.

Molecular Properties

Compound Name1-bromo-16,16-diethyloctadecane
PubChem CID141121710
Molecular FormulaC22H45Br
Molecular Weight389.51 g/mol
Exact Mass388.27
IUPAC Name1-bromo-16,16-diethyloctadecane
SMILESCCC(CC)(CC)CCCCCCCCCCCCCCCBr
InChIInChI=1S/C22H45Br/c1-4-22(5-2,6-3)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23/h4-21H2,1-3H3
InChIKeyYVXYWIJRETXJPZ-UHFFFAOYSA-N
XLogP9.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.51
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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CID 79455553
azane;1-bromo-3,3-diethylpentane
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CID 141051096
18,18-diethylicosan-1-amine
CID 87504312
1-bromo-7,7-dimethyloctane
CID 18985391
9-(2-bromoethyl)-9-octylheptadecane
CID 141338192
7-butyl-7-ethyltetradecane
CID 174665936
5-(bromomethyl)-5-ethyldecane
CID 66050234
1-(5,5-diethylheptylperoxy)-5,5-diethylheptane
CID 57309065
1,40-dibromotetracontane
CID 11614635
9-bromo-2-methylnonan-2-ol
CID 139625731
1-bromooctadecane
CID 8218

Frequently Asked Questions

What is the IUPAC name of 1-bromo-16,16-diethyloctadecane?
The IUPAC name of 1-bromo-16,16-diethyloctadecane (CID 141121710) is 1-bromo-16,16-diethyloctadecane.
What is the SMILES notation for 1-bromo-16,16-diethyloctadecane?
The canonical SMILES for 1-bromo-16,16-diethyloctadecane is CCC(CC)(CC)CCCCCCCCCCCCCCCBr.
What is the InChIKey of 1-bromo-16,16-diethyloctadecane?
The InChIKey is YVXYWIJRETXJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45Br/c1-4-22(5-2,6-3)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23/h4-21H2,1-3H3.
What are the key properties of 1-bromo-16,16-diethyloctadecane?
1-bromo-16,16-diethyloctadecane has a molecular weight of 389.51 g/mol, XLogP of 9.06, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-16,16-diethyloctadecane is sourced from PubChem (CID 141121710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).