N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide

C36H67NO3 — CID 90750651

IUPACN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H67NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,34-35,38-39H,3-4,6,8-10,12,14-16,19-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1
InChIKeyWPQGVEGMYOILCY-OIDHKYIRSA-N
MW561.94 g/mol
LogP9.90
Rot. Bonds30

About N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide (PubChem CID 90750651) has the molecular formula C36H67NO3 and a molecular weight of 561.94 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide
PubChem CID90750651
Molecular FormulaC36H67NO3
Molecular Weight561.94 g/mol
Exact Mass561.51
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H67NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,34-35,38-39H,3-4,6,8-10,12,14-16,19-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1
InChIKeyWPQGVEGMYOILCY-OIDHKYIRSA-N
XLogP9.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.94
LogP ≤ 59.90
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

(26Z,29Z,32Z,35Z)-N-(1,3-dihydroxynonacosan-2-yl)octatriaconta-26,29,32,35-tetraenamide
CID 164501587
(32Z,35Z,38Z,41Z)-N-(1,3-dihydroxypentadecan-2-yl)tetratetraconta-32,35,38,41-tetraenamide
CID 164504485
(28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide
CID 164504443
(13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide
CID 164507138
(12Z,15Z,18Z,21Z)-N-(1,3-dihydroxyoctatriacontan-2-yl)tetracosa-12,15,18,21-tetraenamide
CID 164510330
(19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide
CID 164508610
(21Z,24Z)-N-(1,3-dihydroxynonadecan-2-yl)dotetraconta-21,24-dienamide
CID 138166415
N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide
CID 123297420
(9Z,12Z)-N-(1,3-dihydroxyoctadecan-2-yl)octadeca-9,12-dienamide
CID 87077382
(13Z,16Z)-N-(1,3-dihydroxyoctacosan-2-yl)octacosa-13,16-dienamide
CID 138214219
(15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide
CID 138141316
(21Z,24Z)-N-(1,3-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide
CID 138154176

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide (CID 90750651) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide is CCC=CCC=CCC=CCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide?
The InChIKey is WPQGVEGMYOILCY-OIDHKYIRSA-N. The full InChI is InChI=1S/C36H67NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,34-35,38-39H,3-4,6,8-10,12,14-16,19-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide?
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide has a molecular weight of 561.94 g/mol, XLogP of 9.90, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadeca-9,12,15-trienamide is sourced from PubChem (CID 90750651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).