1-bromohexadecane;methane

C17H37Br — CID 174415075

IUPAC1-bromohexadecane;methane
SMILESC.CCCCCCCCCCCCCCCCBr
InChIInChI=1S/C16H33Br.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;/h2-16H2,1H3;1H4
InChIKeyQDIDYTWKSGACQP-UHFFFAOYSA-N
MW321.39 g/mol
LogP7.50
Rot. Bonds14

About 1-bromohexadecane;methane

1-bromohexadecane;methane (PubChem CID 174415075) has the molecular formula C17H37Br and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-bromohexadecane;methane.

Molecular Properties

Compound Name1-bromohexadecane;methane
PubChem CID174415075
Molecular FormulaC17H37Br
Molecular Weight321.39 g/mol
Exact Mass320.21
IUPAC Name1-bromohexadecane;methane
SMILESC.CCCCCCCCCCCCCCCCBr
InChIInChI=1S/C16H33Br.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;/h2-16H2,1H3;1H4
InChIKeyQDIDYTWKSGACQP-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.39
LogP ≤ 57.50
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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ethane;methane;octane
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ethane;heptane;methane
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ethane;methane;tridecane
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1-bromohexadecane;N,N-diethylethanamine
CID 87113949
1-bromo-7,7-dideuterioundecane
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Frequently Asked Questions

What is the IUPAC name of 1-bromohexadecane;methane?
The IUPAC name of 1-bromohexadecane;methane (CID 174415075) is 1-bromohexadecane;methane.
What is the SMILES notation for 1-bromohexadecane;methane?
The canonical SMILES for 1-bromohexadecane;methane is C.CCCCCCCCCCCCCCCCBr.
What is the InChIKey of 1-bromohexadecane;methane?
The InChIKey is QDIDYTWKSGACQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33Br.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;/h2-16H2,1H3;1H4.
What are the key properties of 1-bromohexadecane;methane?
1-bromohexadecane;methane has a molecular weight of 321.39 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromohexadecane;methane is sourced from PubChem (CID 174415075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).