methane;11-nitrooxyundecanoic acid

C12H25NO5 — CID 173491746

IUPACmethane;11-nitrooxyundecanoic acid
SMILESC.O=C(O)CCCCCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C11H21NO5.CH4/c13-11(14)9-7-5-3-1-2-4-6-8-10-17-12(15)16;/h1-10H2,(H,13,14);1H4
InChIKeyBMRYSHZTYOJBSI-UHFFFAOYSA-N
MW263.33 g/mol
LogP3.43
Rot. Bonds12

About methane;11-nitrooxyundecanoic acid

methane;11-nitrooxyundecanoic acid (PubChem CID 173491746) has the molecular formula C12H25NO5 and a molecular weight of 263.33 g/mol. Its IUPAC name is methane;11-nitrooxyundecanoic acid.

Molecular Properties

Compound Namemethane;11-nitrooxyundecanoic acid
PubChem CID173491746
Molecular FormulaC12H25NO5
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Namemethane;11-nitrooxyundecanoic acid
SMILESC.O=C(O)CCCCCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C11H21NO5.CH4/c13-11(14)9-7-5-3-1-2-4-6-8-10-17-12(15)16;/h1-10H2,(H,13,14);1H4
InChIKeyBMRYSHZTYOJBSI-UHFFFAOYSA-N
XLogP3.43
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.43
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

6-nitrooxyhexanoic acid;hydrochloride
CID 175070596
ethane;9-nitrooxynonanoic acid
CID 173056484
ethane;8-nitrooxyoctanoic acid
CID 173056410
6-(6-nitrooxyhexanoyloxy)hexanoic acid
CID 155796489
8-hydroxyoctyl nitrate
CID 146450783
14-nitrotetradecanoic acid
CID 21425099
6-methoxyhexyl nitrate
CID 25193534
potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid
CID 157409840
4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid
CID 175320911
triacontanedioic acid
CID 5322010
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of methane;11-nitrooxyundecanoic acid?
The IUPAC name of methane;11-nitrooxyundecanoic acid (CID 173491746) is methane;11-nitrooxyundecanoic acid.
What is the SMILES notation for methane;11-nitrooxyundecanoic acid?
The canonical SMILES for methane;11-nitrooxyundecanoic acid is C.O=C(O)CCCCCCCCCCO[N+](=O)[O-].
What is the InChIKey of methane;11-nitrooxyundecanoic acid?
The InChIKey is BMRYSHZTYOJBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5.CH4/c13-11(14)9-7-5-3-1-2-4-6-8-10-17-12(15)16;/h1-10H2,(H,13,14);1H4.
What are the key properties of methane;11-nitrooxyundecanoic acid?
methane;11-nitrooxyundecanoic acid has a molecular weight of 263.33 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;11-nitrooxyundecanoic acid is sourced from PubChem (CID 173491746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).