5,5,7-trimethyloctan-3-yl nitrate

C11H23NO3 — CID 58209365

IUPAC5,5,7-trimethyloctan-3-yl nitrate
SMILESCCC(CC(C)(C)CC(C)C)O[N+](=O)[O-]
InChIInChI=1S/C11H23NO3/c1-6-10(15-12(13)14)8-11(4,5)7-9(2)3/h9-10H,6-8H2,1-5H3
InChIKeyQXUNWDVENJJNQO-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.44
Rot. Bonds7

About 5,5,7-trimethyloctan-3-yl nitrate

5,5,7-trimethyloctan-3-yl nitrate (PubChem CID 58209365) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is 5,5,7-trimethyloctan-3-yl nitrate.

Molecular Properties

Compound Name5,5,7-trimethyloctan-3-yl nitrate
PubChem CID58209365
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name5,5,7-trimethyloctan-3-yl nitrate
SMILESCCC(CC(C)(C)CC(C)C)O[N+](=O)[O-]
InChIInChI=1S/C11H23NO3/c1-6-10(15-12(13)14)8-11(4,5)7-9(2)3/h9-10H,6-8H2,1-5H3
InChIKeyQXUNWDVENJJNQO-UHFFFAOYSA-N
XLogP3.44
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5,7-trimethyloctan-3-yl nitrate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5,7-trimethyloctan-3-yl nitrate?
The IUPAC name of 5,5,7-trimethyloctan-3-yl nitrate (CID 58209365) is 5,5,7-trimethyloctan-3-yl nitrate.
What is the SMILES notation for 5,5,7-trimethyloctan-3-yl nitrate?
The canonical SMILES for 5,5,7-trimethyloctan-3-yl nitrate is CCC(CC(C)(C)CC(C)C)O[N+](=O)[O-].
What is the InChIKey of 5,5,7-trimethyloctan-3-yl nitrate?
The InChIKey is QXUNWDVENJJNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-6-10(15-12(13)14)8-11(4,5)7-9(2)3/h9-10H,6-8H2,1-5H3.
What are the key properties of 5,5,7-trimethyloctan-3-yl nitrate?
5,5,7-trimethyloctan-3-yl nitrate has a molecular weight of 217.31 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7-trimethyloctan-3-yl nitrate is sourced from PubChem (CID 58209365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).