[(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium

C11H24NO2+ — CID 6439410

IUPAC[(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium
SMILESCCC/C=C/[C@@H](O)[C@H](CO)[N+](C)(C)C
InChIInChI=1S/C11H24NO2/c1-5-6-7-8-11(14)10(9-13)12(2,3)4/h7-8,10-11,13-14H,5-6,9H2,1-4H3/q+1/b8-7+/t10-,11+/m0/s1
InChIKeyHPUYQTKUQJNJQO-IAYMVZNDSA-N
MW202.32 g/mol
LogP0.77
Rot. Bonds6

About [(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium

[(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium (PubChem CID 6439410) has the molecular formula C11H24NO2+ and a molecular weight of 202.32 g/mol. Its IUPAC name is [(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium
PubChem CID6439410
Molecular FormulaC11H24NO2+
Molecular Weight202.32 g/mol
Exact Mass202.18
IUPAC Name[(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium
SMILESCCC/C=C/[C@@H](O)[C@H](CO)[N+](C)(C)C
InChIInChI=1S/C11H24NO2/c1-5-6-7-8-11(14)10(9-13)12(2,3)4/h7-8,10-11,13-14H,5-6,9H2,1-4H3/q+1/b8-7+/t10-,11+/m0/s1
InChIKeyHPUYQTKUQJNJQO-IAYMVZNDSA-N
XLogP0.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium?
The IUPAC name of [(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium (CID 6439410) is [(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium.
What is the SMILES notation for [(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium?
The canonical SMILES for [(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium is CCC/C=C/[C@@H](O)[C@H](CO)[N+](C)(C)C.
What is the InChIKey of [(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium?
The InChIKey is HPUYQTKUQJNJQO-IAYMVZNDSA-N. The full InChI is InChI=1S/C11H24NO2/c1-5-6-7-8-11(14)10(9-13)12(2,3)4/h7-8,10-11,13-14H,5-6,9H2,1-4H3/q+1/b8-7+/t10-,11+/m0/s1.
What are the key properties of [(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium?
[(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium has a molecular weight of 202.32 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-1,3-dihydroxyoct-4-en-2-yl]-trimethylazanium is sourced from PubChem (CID 6439410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).