2-methyl-2-nitrooctadecan-1-ol;nitric acid

C19H40N2O6 — CID 88682090

IUPAC2-methyl-2-nitrooctadecan-1-ol;nitric acid
SMILESCCCCCCCCCCCCCCCCC(C)(CO)[N+](=O)[O-].O=[N+]([O-])O
InChIInChI=1S/C19H39NO3.HNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2,18-21)20(22)23;2-1(3)4/h21H,3-18H2,1-2H3;(H,2,3,4)
InChIKeyYGBGCSNLAHOJPO-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.54
Rot. Bonds17

About 2-methyl-2-nitrooctadecan-1-ol;nitric acid

2-methyl-2-nitrooctadecan-1-ol;nitric acid (PubChem CID 88682090) has the molecular formula C19H40N2O6 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-methyl-2-nitrooctadecan-1-ol;nitric acid.

Molecular Properties

Compound Name2-methyl-2-nitrooctadecan-1-ol;nitric acid
PubChem CID88682090
Molecular FormulaC19H40N2O6
Molecular Weight392.54 g/mol
Exact Mass392.29
IUPAC Name2-methyl-2-nitrooctadecan-1-ol;nitric acid
SMILESCCCCCCCCCCCCCCCCC(C)(CO)[N+](=O)[O-].O=[N+]([O-])O
InChIInChI=1S/C19H39NO3.HNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2,18-21)20(22)23;2-1(3)4/h21H,3-18H2,1-2H3;(H,2,3,4)
InChIKeyYGBGCSNLAHOJPO-UHFFFAOYSA-N
XLogP5.54
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-2-nitrooctadecan-1-ol;nitric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-nitropentadecan-1-ol
CID 87201114
2-ethyl-2-nitrooctan-1-ol;nitric acid
CID 88722993
(2-methyl-2-nitrooctadecyl) nitrate
CID 54384772
2-hexyl-2-nitrononan-1-ol
CID 87201075
2-nitro-2-propyloctan-1-ol
CID 87201120
2-nitro-2-pentylheptan-1-ol
CID 87201094
2-butyl-2-nitroheptan-1-ol
CID 87201188
2,2,3,3-tetrabromooctan-1-ol
CID 141280885
tris(nitric acid);tris(octan-1-amine)
CID 173444772
2-fluoro-2-methylhexadecan-1-ol
CID 139634379
2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)
CID 86663656
2-methyl-2-pentylnonan-1-ol
CID 138503898

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-nitrooctadecan-1-ol;nitric acid?
The IUPAC name of 2-methyl-2-nitrooctadecan-1-ol;nitric acid (CID 88682090) is 2-methyl-2-nitrooctadecan-1-ol;nitric acid.
What is the SMILES notation for 2-methyl-2-nitrooctadecan-1-ol;nitric acid?
The canonical SMILES for 2-methyl-2-nitrooctadecan-1-ol;nitric acid is CCCCCCCCCCCCCCCCC(C)(CO)[N+](=O)[O-].O=[N+]([O-])O.
What is the InChIKey of 2-methyl-2-nitrooctadecan-1-ol;nitric acid?
The InChIKey is YGBGCSNLAHOJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO3.HNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2,18-21)20(22)23;2-1(3)4/h21H,3-18H2,1-2H3;(H,2,3,4).
What are the key properties of 2-methyl-2-nitrooctadecan-1-ol;nitric acid?
2-methyl-2-nitrooctadecan-1-ol;nitric acid has a molecular weight of 392.54 g/mol, XLogP of 5.54, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-nitrooctadecan-1-ol;nitric acid is sourced from PubChem (CID 88682090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).