3,3-dimethylbutyl nitrate

C6H13NO3 — CID 58979736

IUPAC3,3-dimethylbutyl nitrate
SMILESCC(C)(C)CCO[N+](=O)[O-]
InChIInChI=1S/C6H13NO3/c1-6(2,3)4-5-10-7(8)9/h4-5H2,1-3H3
InChIKeyJOWPFKXUGRKJFA-UHFFFAOYSA-N
MW147.17 g/mol
LogP1.63
Rot. Bonds3

About 3,3-dimethylbutyl nitrate

3,3-dimethylbutyl nitrate (PubChem CID 58979736) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is 3,3-dimethylbutyl nitrate.

Molecular Properties

Compound Name3,3-dimethylbutyl nitrate
PubChem CID58979736
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name3,3-dimethylbutyl nitrate
SMILESCC(C)(C)CCO[N+](=O)[O-]
InChIInChI=1S/C6H13NO3/c1-6(2,3)4-5-10-7(8)9/h4-5H2,1-3H3
InChIKeyJOWPFKXUGRKJFA-UHFFFAOYSA-N
XLogP1.63
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 51.63
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 3,3-dimethylbutyl 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 3,3-dimethylbutyl nitrate?
The IUPAC name of 3,3-dimethylbutyl nitrate (CID 58979736) is 3,3-dimethylbutyl nitrate.
What is the SMILES notation for 3,3-dimethylbutyl nitrate?
The canonical SMILES for 3,3-dimethylbutyl nitrate is CC(C)(C)CCO[N+](=O)[O-].
What is the InChIKey of 3,3-dimethylbutyl nitrate?
The InChIKey is JOWPFKXUGRKJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3/c1-6(2,3)4-5-10-7(8)9/h4-5H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl nitrate?
3,3-dimethylbutyl nitrate has a molecular weight of 147.17 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl nitrate is sourced from PubChem (CID 58979736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).