(2-methyl-2-nitrooctadecyl) nitrate

C19H38N2O5 — CID 54384772

IUPAC(2-methyl-2-nitrooctadecyl) nitrate
SMILESCCCCCCCCCCCCCCCCC(C)(CO[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C19H38N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2,20(22)23)18-26-21(24)25/h3-18H2,1-2H3
InChIKeyVCLDZLSOYVFTOK-UHFFFAOYSA-N
MW374.52 g/mol
LogP6.10
Rot. Bonds19

About (2-methyl-2-nitrooctadecyl) nitrate

(2-methyl-2-nitrooctadecyl) nitrate (PubChem CID 54384772) has the molecular formula C19H38N2O5 and a molecular weight of 374.52 g/mol. Its IUPAC name is (2-methyl-2-nitrooctadecyl) nitrate.

Molecular Properties

Compound Name(2-methyl-2-nitrooctadecyl) nitrate
PubChem CID54384772
Molecular FormulaC19H38N2O5
Molecular Weight374.52 g/mol
Exact Mass374.28
IUPAC Name(2-methyl-2-nitrooctadecyl) nitrate
SMILESCCCCCCCCCCCCCCCCC(C)(CO[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C19H38N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2,20(22)23)18-26-21(24)25/h3-18H2,1-2H3
InChIKeyVCLDZLSOYVFTOK-UHFFFAOYSA-N
XLogP6.10
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 56.10
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-methyl-2-nitropentadecan-1-ol
CID 87201114
2-methyl-2-nitrooctadecan-1-ol;nitric acid
CID 88682090
phosphane;tetradecyl nitrate
CID 174825024
2-hexyl-2-nitrononan-1-ol
CID 87201075
2-nitro-2-propyloctan-1-ol
CID 87201120
6,6-dimethylheptyl nitrate
CID 58979754
2-nitro-2-pentylheptan-1-ol
CID 87201094
2-butyl-2-nitroheptan-1-ol
CID 87201188
2-ethyl-2-nitrooctan-1-ol;nitric acid
CID 88722993
2-methylbutan-2-yl nitrate;pentyl nitrate
CID 174452013
[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate
CID 90323338
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-nitrooctadecyl) nitrate?
The IUPAC name of (2-methyl-2-nitrooctadecyl) nitrate (CID 54384772) is (2-methyl-2-nitrooctadecyl) nitrate.
What is the SMILES notation for (2-methyl-2-nitrooctadecyl) nitrate?
The canonical SMILES for (2-methyl-2-nitrooctadecyl) nitrate is CCCCCCCCCCCCCCCCC(C)(CO[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2-methyl-2-nitrooctadecyl) nitrate?
The InChIKey is VCLDZLSOYVFTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2,20(22)23)18-26-21(24)25/h3-18H2,1-2H3.
What are the key properties of (2-methyl-2-nitrooctadecyl) nitrate?
(2-methyl-2-nitrooctadecyl) nitrate has a molecular weight of 374.52 g/mol, XLogP of 6.10, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-nitrooctadecyl) nitrate is sourced from PubChem (CID 54384772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).