1,2-dihydroxyundecan-3-yl nitrate

C11H23NO5 — CID 15167145

IUPAC1,2-dihydroxyundecan-3-yl nitrate
SMILESCCCCCCCCC(O[N+](=O)[O-])C(O)CO
InChIInChI=1S/C11H23NO5/c1-2-3-4-5-6-7-8-11(10(14)9-13)17-12(15)16/h10-11,13-14H,2-9H2,1H3
InChIKeyIKKYDMYDMGBBFE-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.67
Rot. Bonds11

About 1,2-dihydroxyundecan-3-yl nitrate

1,2-dihydroxyundecan-3-yl nitrate (PubChem CID 15167145) has the molecular formula C11H23NO5 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1,2-dihydroxyundecan-3-yl nitrate.

Molecular Properties

Compound Name1,2-dihydroxyundecan-3-yl nitrate
PubChem CID15167145
Molecular FormulaC11H23NO5
Molecular Weight249.31 g/mol
Exact Mass249.16
IUPAC Name1,2-dihydroxyundecan-3-yl nitrate
SMILESCCCCCCCCC(O[N+](=O)[O-])C(O)CO
InChIInChI=1S/C11H23NO5/c1-2-3-4-5-6-7-8-11(10(14)9-13)17-12(15)16/h10-11,13-14H,2-9H2,1H3
InChIKeyIKKYDMYDMGBBFE-UHFFFAOYSA-N
XLogP1.67
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-iodooctyl nitrate
CID 87604424
3-dodecoxypentadecane-1,2-diol
CID 87070951
undecan-6-yl nitrate
CID 91750842
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
[(Z)-7-nitropentadec-9-en-6-yl] nitrate
CID 177424178
(2R,3S)-2-nitrooctane-1,3-diol
CID 15203325
1-aminododecyl nitrate
CID 174374802
1-aminooctadecyl nitrate
CID 174904114
(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
2-nitrohexadecan-1-ol
CID 87201077
(2S,3S)-decane-1,2,3-triol
CID 12619492

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxyundecan-3-yl nitrate?
The IUPAC name of 1,2-dihydroxyundecan-3-yl nitrate (CID 15167145) is 1,2-dihydroxyundecan-3-yl nitrate.
What is the SMILES notation for 1,2-dihydroxyundecan-3-yl nitrate?
The canonical SMILES for 1,2-dihydroxyundecan-3-yl nitrate is CCCCCCCCC(O[N+](=O)[O-])C(O)CO.
What is the InChIKey of 1,2-dihydroxyundecan-3-yl nitrate?
The InChIKey is IKKYDMYDMGBBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO5/c1-2-3-4-5-6-7-8-11(10(14)9-13)17-12(15)16/h10-11,13-14H,2-9H2,1H3.
What are the key properties of 1,2-dihydroxyundecan-3-yl nitrate?
1,2-dihydroxyundecan-3-yl nitrate has a molecular weight of 249.31 g/mol, XLogP of 1.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxyundecan-3-yl nitrate is sourced from PubChem (CID 15167145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).