16-bromo-1,1-diethoxyhexadecane

C20H41BrO2 — CID 88601641

IUPAC16-bromo-1,1-diethoxyhexadecane
SMILESCCOC(CCCCCCCCCCCCCCCBr)OCC
InChIInChI=1S/C20H41BrO2/c1-3-22-20(23-4-2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21/h20H,3-19H2,1-2H3
InChIKeyUJNINAWWIZBBNK-UHFFFAOYSA-N
MW393.45 g/mol
LogP7.24
Rot. Bonds19

About 16-bromo-1,1-diethoxyhexadecane

16-bromo-1,1-diethoxyhexadecane (PubChem CID 88601641) has the molecular formula C20H41BrO2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 16-bromo-1,1-diethoxyhexadecane.

Molecular Properties

Compound Name16-bromo-1,1-diethoxyhexadecane
PubChem CID88601641
Molecular FormulaC20H41BrO2
Molecular Weight393.45 g/mol
Exact Mass392.23
IUPAC Name16-bromo-1,1-diethoxyhexadecane
SMILESCCOC(CCCCCCCCCCCCCCCBr)OCC
InChIInChI=1S/C20H41BrO2/c1-3-22-20(23-4-2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21/h20H,3-19H2,1-2H3
InChIKeyUJNINAWWIZBBNK-UHFFFAOYSA-N
XLogP7.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1,1-diethoxybutane
CID 568500
(6-bromo-1-ethoxyhexoxy)-triethylsilane
CID 164532189
10-bromo-1,1-di(nonoxy)decane
CID 146509943
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene
CID 163287668
12,12-diethoxydodec-1-ene
CID 146004846
9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane
CID 164551897
N-(8,8-diethoxyoctoxy)methanamine
CID 143819470
16,16-diethoxyhexadec-3-ene
CID 91492223
1-bromo-8-(1-ethoxyethoxy)octane
CID 12607748
(E)-16,16-diethoxyhexadec-3-en-1-ol
CID 163205889
(3E,5E)-18,18-diethoxyoctadeca-3,5-diene
CID 175053580

Frequently Asked Questions

What is the IUPAC name of 16-bromo-1,1-diethoxyhexadecane?
The IUPAC name of 16-bromo-1,1-diethoxyhexadecane (CID 88601641) is 16-bromo-1,1-diethoxyhexadecane.
What is the SMILES notation for 16-bromo-1,1-diethoxyhexadecane?
The canonical SMILES for 16-bromo-1,1-diethoxyhexadecane is CCOC(CCCCCCCCCCCCCCCBr)OCC.
What is the InChIKey of 16-bromo-1,1-diethoxyhexadecane?
The InChIKey is UJNINAWWIZBBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41BrO2/c1-3-22-20(23-4-2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21/h20H,3-19H2,1-2H3.
What are the key properties of 16-bromo-1,1-diethoxyhexadecane?
16-bromo-1,1-diethoxyhexadecane has a molecular weight of 393.45 g/mol, XLogP of 7.24, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromo-1,1-diethoxyhexadecane is sourced from PubChem (CID 88601641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).