[(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate

C34H67NO5 — CID 174936972

IUPAC[(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate
SMILESCCCCCCCCCCCCC(O)/C=C/C(O)C(N)COC(=O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C34H67NO5/c1-2-3-4-5-6-7-13-16-19-22-25-31(37)27-28-33(38)32(35)30-40-34(39)26-23-20-17-14-11-9-8-10-12-15-18-21-24-29-36/h27-28,31-33,36-38H,2-26,29-30,35H2,1H3/b28-27+
InChIKeyGGIKRPUTEJZQIS-BYYHNAKLSA-N
MW569.91 g/mol
LogP7.90
Rot. Bonds31

About [(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate

[(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate (PubChem CID 174936972) has the molecular formula C34H67NO5 and a molecular weight of 569.91 g/mol. Its IUPAC name is [(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate.

Molecular Properties

Compound Name[(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate
PubChem CID174936972
Molecular FormulaC34H67NO5
Molecular Weight569.91 g/mol
Exact Mass569.50
IUPAC Name[(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate
SMILESCCCCCCCCCCCCC(O)/C=C/C(O)C(N)COC(=O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C34H67NO5/c1-2-3-4-5-6-7-13-16-19-22-25-31(37)27-28-33(38)32(35)30-40-34(39)26-23-20-17-14-11-9-8-10-12-15-18-21-24-29-36/h27-28,31-33,36-38H,2-26,29-30,35H2,1H3/b28-27+
InChIKeyGGIKRPUTEJZQIS-BYYHNAKLSA-N
XLogP7.90
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.91
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate
CID 174936970
2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate
CID 73112701
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
(E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol
CID 11449891
(E,2S,3R)-2-aminooctadec-4-ene-1,3,6-triol
CID 12991068
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide
CID 171119499
2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate
CID 89085788
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
[(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate
CID 22406525
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893

Frequently Asked Questions

What is the IUPAC name of [(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate?
The IUPAC name of [(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate (CID 174936972) is [(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate.
What is the SMILES notation for [(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate?
The canonical SMILES for [(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate is CCCCCCCCCCCCC(O)/C=C/C(O)C(N)COC(=O)CCCCCCCCCCCCCCCO.
What is the InChIKey of [(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate?
The InChIKey is GGIKRPUTEJZQIS-BYYHNAKLSA-N. The full InChI is InChI=1S/C34H67NO5/c1-2-3-4-5-6-7-13-16-19-22-25-31(37)27-28-33(38)32(35)30-40-34(39)26-23-20-17-14-11-9-8-10-12-15-18-21-24-29-36/h27-28,31-33,36-38H,2-26,29-30,35H2,1H3/b28-27+.
What are the key properties of [(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate?
[(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate has a molecular weight of 569.91 g/mol, XLogP of 7.90, 31 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate is sourced from PubChem (CID 174936972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).