(10,10-dimethyl-5-oxoundecyl) nitrate

C13H25NO4 — CID 58859462

IUPAC(10,10-dimethyl-5-oxoundecyl) nitrate
SMILESCC(C)(C)CCCCC(=O)CCCCO[N+](=O)[O-]
InChIInChI=1S/C13H25NO4/c1-13(2,3)10-6-4-8-12(15)9-5-7-11-18-14(16)17/h4-11H2,1-3H3
InChIKeyHERIFJLWNDMAOQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.54
Rot. Bonds10

About (10,10-dimethyl-5-oxoundecyl) nitrate

(10,10-dimethyl-5-oxoundecyl) nitrate (PubChem CID 58859462) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (10,10-dimethyl-5-oxoundecyl) nitrate.

Molecular Properties

Compound Name(10,10-dimethyl-5-oxoundecyl) nitrate
PubChem CID58859462
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(10,10-dimethyl-5-oxoundecyl) nitrate
SMILESCC(C)(C)CCCCC(=O)CCCCO[N+](=O)[O-]
InChIInChI=1S/C13H25NO4/c1-13(2,3)10-6-4-8-12(15)9-5-7-11-18-14(16)17/h4-11H2,1-3H3
InChIKeyHERIFJLWNDMAOQ-UHFFFAOYSA-N
XLogP3.54
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.54
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

6,6-dimethylheptyl nitrate
CID 58979754
(6,6-dimethyl-3-oxoheptyl) nitrate
CID 58782341
3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate
CID 173489250
ethane;9-nitrooxynonanoic acid
CID 173056484
ethane;8-nitrooxyoctanoic acid
CID 173056410
calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate
CID 172688261
methane;11-nitrooxyundecanoic acid
CID 173491746
6-nitrooxyhexanoic acid;hydrochloride
CID 175070596
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate
CID 14799036
bromo 6,6-dimethylheptanoate
CID 174457902
(5,5-dimethyl-2-oxohexoxy)methyl nitrate
CID 58859464

Frequently Asked Questions

What is the IUPAC name of (10,10-dimethyl-5-oxoundecyl) nitrate?
The IUPAC name of (10,10-dimethyl-5-oxoundecyl) nitrate (CID 58859462) is (10,10-dimethyl-5-oxoundecyl) nitrate.
What is the SMILES notation for (10,10-dimethyl-5-oxoundecyl) nitrate?
The canonical SMILES for (10,10-dimethyl-5-oxoundecyl) nitrate is CC(C)(C)CCCCC(=O)CCCCO[N+](=O)[O-].
What is the InChIKey of (10,10-dimethyl-5-oxoundecyl) nitrate?
The InChIKey is HERIFJLWNDMAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-13(2,3)10-6-4-8-12(15)9-5-7-11-18-14(16)17/h4-11H2,1-3H3.
What are the key properties of (10,10-dimethyl-5-oxoundecyl) nitrate?
(10,10-dimethyl-5-oxoundecyl) nitrate has a molecular weight of 259.35 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10,10-dimethyl-5-oxoundecyl) nitrate is sourced from PubChem (CID 58859462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).