5-nitrosooctadecan-2-ol

C18H37NO2 — CID 87834682

IUPAC5-nitrosooctadecan-2-ol
SMILESCCCCCCCCCCCCCC(CCC(C)O)N=O
InChIInChI=1S/C18H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(19-21)16-15-17(2)20/h17-18,20H,3-16H2,1-2H3
InChIKeyWHNDBEBUBXPEGB-UHFFFAOYSA-N
MW299.50 g/mol
LogP5.98
Rot. Bonds16

About 5-nitrosooctadecan-2-ol

5-nitrosooctadecan-2-ol (PubChem CID 87834682) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is 5-nitrosooctadecan-2-ol.

Molecular Properties

Compound Name5-nitrosooctadecan-2-ol
PubChem CID87834682
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Name5-nitrosooctadecan-2-ol
SMILESCCCCCCCCCCCCCC(CCC(C)O)N=O
InChIInChI=1S/C18H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(19-21)16-15-17(2)20/h17-18,20H,3-16H2,1-2H3
InChIKeyWHNDBEBUBXPEGB-UHFFFAOYSA-N
XLogP5.98
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

19-nitrosoheptatriacontane
CID 88669606
4-nitrosooctadecane
CID 122423399
sodium;dodecan-2-ol;hydride
CID 174187549
sodium;hydride;nonan-2-ol
CID 174316439
octan-2-ol
CID 20083
(2S)-octadecan-2-ol
CID 25022019
docosan-2-ol
CID 14151025
heptane;heptan-2-ol
CID 157400640
henicosan-2-ol
CID 14151023
3-nitrosooctane
CID 57157162
octan-2-ol;vanadium
CID 175998662
azane;tetradecan-2-ol
CID 172733454

Frequently Asked Questions

What is the IUPAC name of 5-nitrosooctadecan-2-ol?
The IUPAC name of 5-nitrosooctadecan-2-ol (CID 87834682) is 5-nitrosooctadecan-2-ol.
What is the SMILES notation for 5-nitrosooctadecan-2-ol?
The canonical SMILES for 5-nitrosooctadecan-2-ol is CCCCCCCCCCCCCC(CCC(C)O)N=O.
What is the InChIKey of 5-nitrosooctadecan-2-ol?
The InChIKey is WHNDBEBUBXPEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(19-21)16-15-17(2)20/h17-18,20H,3-16H2,1-2H3.
What are the key properties of 5-nitrosooctadecan-2-ol?
5-nitrosooctadecan-2-ol has a molecular weight of 299.50 g/mol, XLogP of 5.98, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrosooctadecan-2-ol is sourced from PubChem (CID 87834682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).