1-hydroperoxyheptadecane

C17H36O2 — CID 123893325

IUPAC1-hydroperoxyheptadecane
SMILESCCCCCCCCCCCCCCCCCOO
InChIInChI=1S/C17H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18/h18H,2-17H2,1H3
InChIKeyQNNXBNPBZFSLLG-UHFFFAOYSA-N
MW272.47 g/mol
LogP6.35
Rot. Bonds16

About 1-hydroperoxyheptadecane

1-hydroperoxyheptadecane (PubChem CID 123893325) has the molecular formula C17H36O2 and a molecular weight of 272.47 g/mol. Its IUPAC name is 1-hydroperoxyheptadecane.

Molecular Properties

Compound Name1-hydroperoxyheptadecane
PubChem CID123893325
Molecular FormulaC17H36O2
Molecular Weight272.47 g/mol
Exact Mass272.27
IUPAC Name1-hydroperoxyheptadecane
SMILESCCCCCCCCCCCCCCCCCOO
InChIInChI=1S/C17H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18/h18H,2-17H2,1H3
InChIKeyQNNXBNPBZFSLLG-UHFFFAOYSA-N
XLogP6.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.47
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylmethanamine;1-hydroperoxydodecane
CID 174656380
magnesium;hydride;1-hydroperoxypentane
CID 175424420
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CID 175324088
bis(1-hydroperoxytetradecane) dicarbonate
CID 18381164
cadmium;bis(1-hydroperoxybutane)
CID 134995939
hafnium;1-hydroperoxybutane
CID 159843277
1-(2-hydroperoxyethoxy)tridecane
CID 87578926
butanedioic acid;1-hydroperoxyoctadecane
CID 154975384
28-hydroperoxyoctacosan-13-ol
CID 150235554
1-hydroperoxybutane;molecular hydrogen
CID 174325237
18-hydroperoxyoctadeca-6,9-diene
CID 54146645
1-(trioxidanyl)tetradecane
CID 90111770

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxyheptadecane?
The IUPAC name of 1-hydroperoxyheptadecane (CID 123893325) is 1-hydroperoxyheptadecane.
What is the SMILES notation for 1-hydroperoxyheptadecane?
The canonical SMILES for 1-hydroperoxyheptadecane is CCCCCCCCCCCCCCCCCOO.
What is the InChIKey of 1-hydroperoxyheptadecane?
The InChIKey is QNNXBNPBZFSLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18/h18H,2-17H2,1H3.
What are the key properties of 1-hydroperoxyheptadecane?
1-hydroperoxyheptadecane has a molecular weight of 272.47 g/mol, XLogP of 6.35, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxyheptadecane is sourced from PubChem (CID 123893325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).