6-methoxyhexyl nitrate

C7H15NO4 — CID 25193534

IUPAC6-methoxyhexyl nitrate
SMILESCOCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C7H15NO4/c1-11-6-4-2-3-5-7-12-8(9)10/h2-7H2,1H3
InChIKeyDWNBXDKNUSKNIQ-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.40
Rot. Bonds8

About 6-methoxyhexyl nitrate

6-methoxyhexyl nitrate (PubChem CID 25193534) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is 6-methoxyhexyl nitrate.

Molecular Properties

Compound Name6-methoxyhexyl nitrate
PubChem CID25193534
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name6-methoxyhexyl nitrate
SMILESCOCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C7H15NO4/c1-11-6-4-2-3-5-7-12-8(9)10/h2-7H2,1H3
InChIKeyDWNBXDKNUSKNIQ-UHFFFAOYSA-N
XLogP1.40
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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': '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

phosphane;tetradecyl nitrate
CID 174825024
8-hydroxyoctyl nitrate
CID 146450783
6,6-dimethylheptyl nitrate
CID 58979754
ethane;9-nitrooxynonanoic acid
CID 173056484
ethane;8-nitrooxyoctanoic acid
CID 173056410
5-nitrooxypentyl formate
CID 142971744
methane;11-nitrooxyundecanoic acid
CID 173491746
undec-10-enyl nitrate
CID 139910377
6-nitrooxyhexanoic acid;hydrochloride
CID 175070596
methoxy-(2-nitrooxyethoxy)-oxoazanium
CID 90990093
[4-(methylamino)-4-oxobutyl] nitrate
CID 87324405
3-aminopropyl nitrate;nitric acid
CID 22014591

Frequently Asked Questions

What is the IUPAC name of 6-methoxyhexyl nitrate?
The IUPAC name of 6-methoxyhexyl nitrate (CID 25193534) is 6-methoxyhexyl nitrate.
What is the SMILES notation for 6-methoxyhexyl nitrate?
The canonical SMILES for 6-methoxyhexyl nitrate is COCCCCCCO[N+](=O)[O-].
What is the InChIKey of 6-methoxyhexyl nitrate?
The InChIKey is DWNBXDKNUSKNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4/c1-11-6-4-2-3-5-7-12-8(9)10/h2-7H2,1H3.
What are the key properties of 6-methoxyhexyl nitrate?
6-methoxyhexyl nitrate has a molecular weight of 177.20 g/mol, XLogP of 1.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyhexyl nitrate is sourced from PubChem (CID 25193534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).