19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane

C57H115BrO — CID 177291631

IUPAC19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCCCCCCCCC)OCCCCCBr
InChIInChI=1S/C57H115BrO/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-38-42-49-56(50-43-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2)51-45-46-53-57(59-55-48-41-47-54-58)52-44-40-37-18-15-12-9-6-3/h56-57H,4-55H2,1-3H3
InChIKeyQPVPAYBXBSHYAD-UHFFFAOYSA-N
MW896.45 g/mol
LogP21.95
Rot. Bonds54

About 19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane

19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane (PubChem CID 177291631) has the molecular formula C57H115BrO and a molecular weight of 896.45 g/mol. Its IUPAC name is 19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane.

Molecular Properties

Compound Name19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane
PubChem CID177291631
Molecular FormulaC57H115BrO
Molecular Weight896.45 g/mol
Exact Mass894.81
IUPAC Name19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCCCCCCCCC)OCCCCCBr
InChIInChI=1S/C57H115BrO/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-38-42-49-56(50-43-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2)51-45-46-53-57(59-55-48-41-47-54-58)52-44-40-37-18-15-12-9-6-3/h56-57H,4-55H2,1-3H3
InChIKeyQPVPAYBXBSHYAD-UHFFFAOYSA-N
XLogP21.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds54
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.45
LogP ≤ 521.95
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

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1-(7-bromo-1-octoxyheptoxy)octane
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15-(3-bromopropyl)hentriacontane
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9-(3-bromopropyl)nonadecane
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9-(3-bromopropyl)heptadecane
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Frequently Asked Questions

What is the IUPAC name of 19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane?
The IUPAC name of 19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane (CID 177291631) is 19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane.
What is the SMILES notation for 19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane?
The canonical SMILES for 19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCCCCCCCCC)OCCCCCBr.
What is the InChIKey of 19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane?
The InChIKey is QPVPAYBXBSHYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H115BrO/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-38-42-49-56(50-43-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2)51-45-46-53-57(59-55-48-41-47-54-58)52-44-40-37-18-15-12-9-6-3/h56-57H,4-55H2,1-3H3.
What are the key properties of 19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane?
19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane has a molecular weight of 896.45 g/mol, XLogP of 21.95, 54 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane is sourced from PubChem (CID 177291631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).