2-aminoicosa-11,14-diene-1,3-diol

C20H39NO2 — CID 91231793

IUPAC2-aminoicosa-11,14-diene-1,3-diol
SMILESCCCCCC=CCC=CCCCCCCCC(O)C(N)CO
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h6-7,9-10,19-20,22-23H,2-5,8,11-18,21H2,1H3
InChIKeyLBIXQGUSZXVUKN-UHFFFAOYSA-N
MW325.54 g/mol
LogP4.48
Rot. Bonds16

About 2-aminoicosa-11,14-diene-1,3-diol

2-aminoicosa-11,14-diene-1,3-diol (PubChem CID 91231793) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 2-aminoicosa-11,14-diene-1,3-diol.

Molecular Properties

Compound Name2-aminoicosa-11,14-diene-1,3-diol
PubChem CID91231793
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name2-aminoicosa-11,14-diene-1,3-diol
SMILESCCCCCC=CCC=CCCCCCCCC(O)C(N)CO
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h6-7,9-10,19-20,22-23H,2-5,8,11-18,21H2,1H3
InChIKeyLBIXQGUSZXVUKN-UHFFFAOYSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.54
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Sphingosine
CID 5280335
(E)-2-aminooctadec-4-ene-1,3-diol
CID 5353955
cis-Sphingosine
CID 6604741
C17 Sphingosine
CID 5283557
2-Aminooctadec-4-ene-1,3-diol
CID 1104
Npc317836
CID 46878424
(2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol
CID 5326412
Sphingadienine
CID 42608343
Halaminol A
CID 10059639
Clavaminol B
CID 44424869
Xetoaminol A
CID 14756402
Leucettamol A
CID 9984898

Frequently Asked Questions

What is the IUPAC name of 2-aminoicosa-11,14-diene-1,3-diol?
The IUPAC name of 2-aminoicosa-11,14-diene-1,3-diol (CID 91231793) is 2-aminoicosa-11,14-diene-1,3-diol.
What is the SMILES notation for 2-aminoicosa-11,14-diene-1,3-diol?
The canonical SMILES for 2-aminoicosa-11,14-diene-1,3-diol is CCCCCC=CCC=CCCCCCCCC(O)C(N)CO.
What is the InChIKey of 2-aminoicosa-11,14-diene-1,3-diol?
The InChIKey is LBIXQGUSZXVUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h6-7,9-10,19-20,22-23H,2-5,8,11-18,21H2,1H3.
What are the key properties of 2-aminoicosa-11,14-diene-1,3-diol?
2-aminoicosa-11,14-diene-1,3-diol has a molecular weight of 325.54 g/mol, XLogP of 4.48, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoicosa-11,14-diene-1,3-diol is sourced from PubChem (CID 91231793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).