undecan-6-yl nitrate

C11H23NO3 — CID 91750842

IUPACundecan-6-yl nitrate
SMILESCCCCCC(CCCCC)O[N+](=O)[O-]
InChIInChI=1S/C11H23NO3/c1-3-5-7-9-11(15-12(13)14)10-8-6-4-2/h11H,3-10H2,1-2H3
InChIKeyQKIRWTVGFDYQDE-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.72
Rot. Bonds10

About undecan-6-yl nitrate

undecan-6-yl nitrate (PubChem CID 91750842) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is undecan-6-yl nitrate.

Molecular Properties

Compound Nameundecan-6-yl nitrate
PubChem CID91750842
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Nameundecan-6-yl nitrate
SMILESCCCCCC(CCCCC)O[N+](=O)[O-]
InChIInChI=1S/C11H23NO3/c1-3-5-7-9-11(15-12(13)14)10-8-6-4-2/h11H,3-10H2,1-2H3
InChIKeyQKIRWTVGFDYQDE-UHFFFAOYSA-N
XLogP3.72
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(3S)-7-hydroxyheptan-3-yl] nitrate
CID 59370631
1-aminododecyl nitrate
CID 174374802
1-iodooctyl nitrate
CID 87604424
1-aminooctadecyl nitrate
CID 174904114
1,2-dihydroxyundecan-3-yl nitrate
CID 15167145
1-nitrododecan-2-yloxy nitrate
CID 71353906
5-nitrooxyheptanoic acid
CID 76703184
7-nitrohexadecane
CID 87201115
9-nitrooctadecane
CID 87201118
6-nitrododecane
CID 11095997
2-nitroheptanoic acid
CID 22237024
2-nitrooxyhexanoic acid
CID 13130235

Frequently Asked Questions

What is the IUPAC name of undecan-6-yl nitrate?
The IUPAC name of undecan-6-yl nitrate (CID 91750842) is undecan-6-yl nitrate.
What is the SMILES notation for undecan-6-yl nitrate?
The canonical SMILES for undecan-6-yl nitrate is CCCCCC(CCCCC)O[N+](=O)[O-].
What is the InChIKey of undecan-6-yl nitrate?
The InChIKey is QKIRWTVGFDYQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-3-5-7-9-11(15-12(13)14)10-8-6-4-2/h11H,3-10H2,1-2H3.
What are the key properties of undecan-6-yl nitrate?
undecan-6-yl nitrate has a molecular weight of 217.31 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-6-yl nitrate is sourced from PubChem (CID 91750842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).