[(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate

C20H39NO4 — CID 22406525

IUPAC[(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate
SMILESCCCCCCCCCCCCC/C=C/C(O)C(N)COC(=O)CO
InChIInChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(21)17-25-20(24)16-22/h14-15,18-19,22-23H,2-13,16-17,21H2,1H3/b15-14+
InChIKeyAXBMMHBYQXUJLO-CCEZHUSRSA-N
MW357.54 g/mol
LogP3.47
Rot. Bonds17

About [(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate

[(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate (PubChem CID 22406525) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is [(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate
PubChem CID22406525
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Name[(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate
SMILESCCCCCCCCCCCCC/C=C/C(O)C(N)COC(=O)CO
InChIInChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(21)17-25-20(24)16-22/h14-15,18-19,22-23H,2-13,16-17,21H2,1H3/b15-14+
InChIKeyAXBMMHBYQXUJLO-CCEZHUSRSA-N
XLogP3.47
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate
CID 87347910
2-amino-1-methoxyoctadec-4-en-3-ol
CID 54490244
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
(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,3S)-2-amino-3-hydroxypentadec-4-enyl] dihydrogen phosphate
CID 10149938
(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol
CID 87803016
[(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate
CID 164775683
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
CID 118701791
[(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate
CID 174936972
(E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal
CID 139024678

Frequently Asked Questions

What is the IUPAC name of [(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate?
The IUPAC name of [(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate (CID 22406525) is [(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate.
What is the SMILES notation for [(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate?
The canonical SMILES for [(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate is CCCCCCCCCCCCC/C=C/C(O)C(N)COC(=O)CO.
What is the InChIKey of [(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate?
The InChIKey is AXBMMHBYQXUJLO-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(21)17-25-20(24)16-22/h14-15,18-19,22-23H,2-13,16-17,21H2,1H3/b15-14+.
What are the key properties of [(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate?
[(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate has a molecular weight of 357.54 g/mol, XLogP of 3.47, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate is sourced from PubChem (CID 22406525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).