ethane;8-nitrooxyoctanoic acid

C10H21NO5 — CID 173056410

IUPACethane;8-nitrooxyoctanoic acid
SMILESCC.O=C(O)CCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C8H15NO5.C2H6/c10-8(11)6-4-2-1-3-5-7-14-9(12)13;1-2/h1-7H2,(H,10,11);1-2H3
InChIKeyQXSKTNKSJYUDPI-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.65
Rot. Bonds9

About ethane;8-nitrooxyoctanoic acid

ethane;8-nitrooxyoctanoic acid (PubChem CID 173056410) has the molecular formula C10H21NO5 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethane;8-nitrooxyoctanoic acid.

Molecular Properties

Compound Nameethane;8-nitrooxyoctanoic acid
PubChem CID173056410
Molecular FormulaC10H21NO5
Molecular Weight235.28 g/mol
Exact Mass235.14
IUPAC Nameethane;8-nitrooxyoctanoic acid
SMILESCC.O=C(O)CCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C8H15NO5.C2H6/c10-8(11)6-4-2-1-3-5-7-14-9(12)13;1-2/h1-7H2,(H,10,11);1-2H3
InChIKeyQXSKTNKSJYUDPI-UHFFFAOYSA-N
XLogP2.65
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
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

ethane;9-nitrooxynonanoic acid
CID 173056484
6-nitrooxyhexanoic acid;hydrochloride
CID 175070596
methane;11-nitrooxyundecanoic acid
CID 173491746
6-(6-nitrooxyhexanoyloxy)hexanoic acid
CID 155796489
6-methoxyhexyl nitrate
CID 25193534
phosphane;tetradecyl nitrate
CID 174825024
8-hydroxyoctyl nitrate
CID 146450783
nitric acid;octadecanoic acid
CID 87918075
(10,10-dimethyl-5-oxoundecyl) nitrate
CID 58859462
14-nitrotetradecanoic acid
CID 21425099
potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid
CID 157409840
1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
CID 130366765

Frequently Asked Questions

What is the IUPAC name of ethane;8-nitrooxyoctanoic acid?
The IUPAC name of ethane;8-nitrooxyoctanoic acid (CID 173056410) is ethane;8-nitrooxyoctanoic acid.
What is the SMILES notation for ethane;8-nitrooxyoctanoic acid?
The canonical SMILES for ethane;8-nitrooxyoctanoic acid is CC.O=C(O)CCCCCCCO[N+](=O)[O-].
What is the InChIKey of ethane;8-nitrooxyoctanoic acid?
The InChIKey is QXSKTNKSJYUDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5.C2H6/c10-8(11)6-4-2-1-3-5-7-14-9(12)13;1-2/h1-7H2,(H,10,11);1-2H3.
What are the key properties of ethane;8-nitrooxyoctanoic acid?
ethane;8-nitrooxyoctanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-nitrooxyoctanoic acid is sourced from PubChem (CID 173056410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).