5-methoxyhexan-2-yl nitrate

C7H15NO4 — CID 20669423

IUPAC5-methoxyhexan-2-yl nitrate
SMILESCOC(C)CCC(C)O[N+](=O)[O-]
InChIInChI=1S/C7H15NO4/c1-6(11-3)4-5-7(2)12-8(9)10/h6-7H,4-5H2,1-3H3
InChIKeyHDWYWLHFDLNCNA-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.40
Rot. Bonds6

About 5-methoxyhexan-2-yl nitrate

5-methoxyhexan-2-yl nitrate (PubChem CID 20669423) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is 5-methoxyhexan-2-yl nitrate.

Molecular Properties

Compound Name5-methoxyhexan-2-yl nitrate
PubChem CID20669423
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name5-methoxyhexan-2-yl nitrate
SMILESCOC(C)CCC(C)O[N+](=O)[O-]
InChIInChI=1S/C7H15NO4/c1-6(11-3)4-5-7(2)12-8(9)10/h6-7H,4-5H2,1-3H3
InChIKeyHDWYWLHFDLNCNA-UHFFFAOYSA-N
XLogP1.40
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxyhexan-2-yl nitrate?
The IUPAC name of 5-methoxyhexan-2-yl nitrate (CID 20669423) is 5-methoxyhexan-2-yl nitrate.
What is the SMILES notation for 5-methoxyhexan-2-yl nitrate?
The canonical SMILES for 5-methoxyhexan-2-yl nitrate is COC(C)CCC(C)O[N+](=O)[O-].
What is the InChIKey of 5-methoxyhexan-2-yl nitrate?
The InChIKey is HDWYWLHFDLNCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4/c1-6(11-3)4-5-7(2)12-8(9)10/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-methoxyhexan-2-yl nitrate?
5-methoxyhexan-2-yl nitrate has a molecular weight of 177.20 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxyhexan-2-yl nitrate is sourced from PubChem (CID 20669423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).