6-(6-nitrooxyhexanoyloxy)hexanoic acid

C12H21NO7 — CID 155796489

IUPAC6-(6-nitrooxyhexanoyloxy)hexanoic acid
SMILESO=C(O)CCCCCOC(=O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C12H21NO7/c14-11(15)7-3-1-5-9-19-12(16)8-4-2-6-10-20-13(17)18/h1-10H2,(H,14,15)
InChIKeyJHWMBMQTVYYUGP-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.94
Rot. Bonds13

About 6-(6-nitrooxyhexanoyloxy)hexanoic acid

6-(6-nitrooxyhexanoyloxy)hexanoic acid (PubChem CID 155796489) has the molecular formula C12H21NO7 and a molecular weight of 291.30 g/mol. Its IUPAC name is 6-(6-nitrooxyhexanoyloxy)hexanoic acid.

Molecular Properties

Compound Name6-(6-nitrooxyhexanoyloxy)hexanoic acid
PubChem CID155796489
Molecular FormulaC12H21NO7
Molecular Weight291.30 g/mol
Exact Mass291.13
IUPAC Name6-(6-nitrooxyhexanoyloxy)hexanoic acid
SMILESO=C(O)CCCCCOC(=O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C12H21NO7/c14-11(15)7-3-1-5-9-19-12(16)8-4-2-6-10-20-13(17)18/h1-10H2,(H,14,15)
InChIKeyJHWMBMQTVYYUGP-UHFFFAOYSA-N
XLogP1.94
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 6-(6-nitrooxyhexanoyloxy)hexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

6-nitrooxyhexanoic acid;hydrochloride
CID 175070596
methane;11-nitrooxyundecanoic acid
CID 173491746
ethane;9-nitrooxynonanoic acid
CID 173056484
ethane;8-nitrooxyoctanoic acid
CID 173056410
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
3-nitrooxypropyl heptanoate
CID 143381439
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293

Frequently Asked Questions

What is the IUPAC name of 6-(6-nitrooxyhexanoyloxy)hexanoic acid?
The IUPAC name of 6-(6-nitrooxyhexanoyloxy)hexanoic acid (CID 155796489) is 6-(6-nitrooxyhexanoyloxy)hexanoic acid.
What is the SMILES notation for 6-(6-nitrooxyhexanoyloxy)hexanoic acid?
The canonical SMILES for 6-(6-nitrooxyhexanoyloxy)hexanoic acid is O=C(O)CCCCCOC(=O)CCCCCO[N+](=O)[O-].
What is the InChIKey of 6-(6-nitrooxyhexanoyloxy)hexanoic acid?
The InChIKey is JHWMBMQTVYYUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO7/c14-11(15)7-3-1-5-9-19-12(16)8-4-2-6-10-20-13(17)18/h1-10H2,(H,14,15).
What are the key properties of 6-(6-nitrooxyhexanoyloxy)hexanoic acid?
6-(6-nitrooxyhexanoyloxy)hexanoic acid has a molecular weight of 291.30 g/mol, XLogP of 1.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-nitrooxyhexanoyloxy)hexanoic acid is sourced from PubChem (CID 155796489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).