[(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium

C12H26NO2+ — CID 126961029

IUPAC[(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium
SMILESCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO
InChIInChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/p+1/b9-8+/t11-,12+/m0/s1
InChIKeyNCNKWPUJUUMFNR-VDTGWRSZSA-O
MW216.34 g/mol
LogP0.87
Rot. Bonds9

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

[(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium (PubChem CID 126961029) has the molecular formula C12H26NO2+ and a molecular weight of 216.34 g/mol. Its IUPAC name is [(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium.

Molecular Properties

Compound Name[(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium
PubChem CID126961029
Molecular FormulaC12H26NO2+
Molecular Weight216.34 g/mol
Exact Mass216.20
IUPAC Name[(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium
SMILESCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO
InChIInChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/p+1/b9-8+/t11-,12+/m0/s1
InChIKeyNCNKWPUJUUMFNR-VDTGWRSZSA-O
XLogP0.87
TPSA68.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
(E,2R,3R,4R)-octadec-5-ene-1,2,3,4-tetrol
CID 102459917
(E,2S)-dec-3-ene-1,2-diol
CID 101192698
undec-3-en-2-ol
CID 174515693
[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium
CID 124542759
[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride
CID 14889582
[(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium
CID 91819912
(Z,2R)-non-3-en-2-ol
CID 11040800
(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol
CID 140541829

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium?
The IUPAC name of [(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium (CID 126961029) is [(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium.
What is the SMILES notation for [(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium?
The canonical SMILES for [(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium is CCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO.
What is the InChIKey of [(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium?
The InChIKey is NCNKWPUJUUMFNR-VDTGWRSZSA-O. The full InChI is InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/p+1/b9-8+/t11-,12+/m0/s1.
What are the key properties of [(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium?
[(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium has a molecular weight of 216.34 g/mol, XLogP of 0.87, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium is sourced from PubChem (CID 126961029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).