2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol

C20H45N2O5P — CID 175557375

IUPAC2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/C(O)C(N)CO.NCCP(=O)(O)O
InChIInChI=1S/C18H37NO2.C2H8NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20;3-1-2-7(4,5)6/h14-15,17-18,20-21H,2-13,16,19H2,1H3;1-3H2,(H2,4,5,6)/b15-14+;
InChIKeySOATXTBHFLENQH-WPDLWGESSA-N
MW424.56 g/mol
LogP3.05
Rot. Bonds17

About 2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol

2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol (PubChem CID 175557375) has the molecular formula C20H45N2O5P and a molecular weight of 424.56 g/mol. Its IUPAC name is 2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol.

Molecular Properties

Compound Name2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol
PubChem CID175557375
Molecular FormulaC20H45N2O5P
Molecular Weight424.56 g/mol
Exact Mass424.31
IUPAC Name2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/C(O)C(N)CO.NCCP(=O)(O)O
InChIInChI=1S/C18H37NO2.C2H8NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20;3-1-2-7(4,5)6/h14-15,17-18,20-21H,2-13,16,19H2,1H3;1-3H2,(H2,4,5,6)/b15-14+;
InChIKeySOATXTBHFLENQH-WPDLWGESSA-N
XLogP3.05
TPSA150.03 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 53.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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
(4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
CID 6449795
(2S,3R,4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
CID 42608343
(2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol
CID 42608376
[(E,2S,3S)-2-amino-3-hydroxypentadec-4-enyl] dihydrogen phosphate
CID 10149938
(E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol
CID 42608345
(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol
CID 87803016
2-aminooct-4-ene-1,3-diol
CID 56625558
(2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate
CID 87347910

Frequently Asked Questions

What is the IUPAC name of 2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol?
The IUPAC name of 2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol (CID 175557375) is 2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol.
What is the SMILES notation for 2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol?
The canonical SMILES for 2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/C(O)C(N)CO.NCCP(=O)(O)O.
What is the InChIKey of 2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol?
The InChIKey is SOATXTBHFLENQH-WPDLWGESSA-N. The full InChI is InChI=1S/C18H37NO2.C2H8NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20;3-1-2-7(4,5)6/h14-15,17-18,20-21H,2-13,16,19H2,1H3;1-3H2,(H2,4,5,6)/b15-14+;.
What are the key properties of 2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol?
2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol has a molecular weight of 424.56 g/mol, XLogP of 3.05, 17 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol is sourced from PubChem (CID 175557375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).