(E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol

C21H43NO2 — CID 121392060

IUPAC(E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC)[C@H](CO)NCC
InChIInChI=1S/C21H43NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24-3)20(19-23)22-5-2/h17-18,20-23H,4-16,19H2,1-3H3/b18-17+/t20-,21+/m0/s1
InChIKeyVOTMWLFNDDGMJD-BWMVHVDHSA-N
MW341.58 g/mol
LogP5.23
Rot. Bonds18

About (E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol

(E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol (PubChem CID 121392060) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is (E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol.

Molecular Properties

Compound Name(E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol
PubChem CID121392060
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name(E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC)[C@H](CO)NCC
InChIInChI=1S/C21H43NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24-3)20(19-23)22-5-2/h17-18,20-23H,4-16,19H2,1-3H3/b18-17+/t20-,21+/m0/s1
InChIKeyVOTMWLFNDDGMJD-BWMVHVDHSA-N
XLogP5.23
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 55.23
H-Bond Donors ≤ 52
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

3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol
CID 87991332
1,1-dimethoxynon-2-ene
CID 71435649
N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]formamide
CID 130186574
(E,2S)-dec-3-ene-1,2-diol
CID 101192698
[(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate
CID 10579584
(E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol
CID 10916776
(E)-1,1,1-trifluoro-2-methoxydec-3-ene
CID 101245473
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
N-[(Z,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10759678
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10427441
N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide
CID 141483442
tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate
CID 44551220

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol?
The IUPAC name of (E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol (CID 121392060) is (E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol.
What is the SMILES notation for (E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol?
The canonical SMILES for (E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol is CCCCCCCCCCCCC/C=C/[C@@H](OC)[C@H](CO)NCC.
What is the InChIKey of (E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol?
The InChIKey is VOTMWLFNDDGMJD-BWMVHVDHSA-N. The full InChI is InChI=1S/C21H43NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24-3)20(19-23)22-5-2/h17-18,20-23H,4-16,19H2,1-3H3/b18-17+/t20-,21+/m0/s1.
What are the key properties of (E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol?
(E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol has a molecular weight of 341.58 g/mol, XLogP of 5.23, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol is sourced from PubChem (CID 121392060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).