4-nitrosooctadecane

C18H37NO — CID 122423399

IUPAC4-nitrosooctadecane
SMILESCCCCCCCCCCCCCCC(CCC)N=O
InChIInChI=1S/C18H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(19-20)16-4-2/h18H,3-17H2,1-2H3
InChIKeyQNTXXFMXOJGXPR-UHFFFAOYSA-N
MW283.50 g/mol
LogP7.01
Rot. Bonds16

About 4-nitrosooctadecane

4-nitrosooctadecane (PubChem CID 122423399) has the molecular formula C18H37NO and a molecular weight of 283.50 g/mol. Its IUPAC name is 4-nitrosooctadecane.

Molecular Properties

Compound Name4-nitrosooctadecane
PubChem CID122423399
Molecular FormulaC18H37NO
Molecular Weight283.50 g/mol
Exact Mass283.29
IUPAC Name4-nitrosooctadecane
SMILESCCCCCCCCCCCCCCC(CCC)N=O
InChIInChI=1S/C18H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(19-20)16-4-2/h18H,3-17H2,1-2H3
InChIKeyQNTXXFMXOJGXPR-UHFFFAOYSA-N
XLogP7.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.50
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

19-nitrosoheptatriacontane
CID 88669606
3-nitrosooctane
CID 57157162
5-nitrosooctadecan-2-ol
CID 87834682
(3R)-1,3-dinitrosohexane
CID 129091657
2-nitrosohexan-1-ol
CID 131969945
(2R)-1,2-dinitrosohexane
CID 118601800
1-ethoxy-1-nitrosotetradecane
CID 174268617
7-(nitrosomethyl)pentadecane
CID 54309093
9-(nitrosomethyl)icosane
CID 122613192
13-propylheptacosane
CID 90872787
13-propylpentacosane
CID 21183364
9-propyltricosane
CID 54290141

Frequently Asked Questions

What is the IUPAC name of 4-nitrosooctadecane?
The IUPAC name of 4-nitrosooctadecane (CID 122423399) is 4-nitrosooctadecane.
What is the SMILES notation for 4-nitrosooctadecane?
The canonical SMILES for 4-nitrosooctadecane is CCCCCCCCCCCCCCC(CCC)N=O.
What is the InChIKey of 4-nitrosooctadecane?
The InChIKey is QNTXXFMXOJGXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(19-20)16-4-2/h18H,3-17H2,1-2H3.
What are the key properties of 4-nitrosooctadecane?
4-nitrosooctadecane has a molecular weight of 283.50 g/mol, XLogP of 7.01, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrosooctadecane is sourced from PubChem (CID 122423399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).