N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide

C34H65NO3 — CID 123297420

IUPACN-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide
SMILESCCCCCC=CCC=CCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,32-33,36-37H,3-10,12,14-15,18-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1
InChIKeySHRBIQJLJFHRLF-JHOUSYSJSA-N
MW535.90 g/mol
LogP9.34
Rot. Bonds29

About N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide

N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide (PubChem CID 123297420) has the molecular formula C34H65NO3 and a molecular weight of 535.90 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide
PubChem CID123297420
Molecular FormulaC34H65NO3
Molecular Weight535.90 g/mol
Exact Mass535.50
IUPAC NameN-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide
SMILESCCCCCC=CCC=CCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,32-33,36-37H,3-10,12,14-15,18-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1
InChIKeySHRBIQJLJFHRLF-JHOUSYSJSA-N
XLogP9.34
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.90
LogP ≤ 59.34
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

(9Z,12Z)-N-(1,3-dihydroxyoctadecan-2-yl)octadeca-9,12-dienamide
CID 87077382
(21Z,24Z)-N-(1,3-dihydroxynonadecan-2-yl)dotetraconta-21,24-dienamide
CID 138166415
(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
(13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide
CID 138187904
(21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide
CID 138195812
(21Z,24Z)-N-(1,3-dihydroxyhexadecan-2-yl)tetraconta-21,24-dienamide
CID 138183871
(19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide
CID 164508610
(28Z,31Z,34Z)-N-(1,3-dihydroxyheptatriacontan-2-yl)dotetraconta-28,31,34-trienamide
CID 164509122
(5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide
CID 134733932
(26Z,29Z,32Z,35Z)-N-(1,3-dihydroxynonacosan-2-yl)octatriaconta-26,29,32,35-tetraenamide
CID 164501587

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide (CID 123297420) is N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide is CCCCCC=CCC=CCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide?
The InChIKey is SHRBIQJLJFHRLF-JHOUSYSJSA-N. The full InChI is InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,32-33,36-37H,3-10,12,14-15,18-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide?
N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide has a molecular weight of 535.90 g/mol, XLogP of 9.34, 29 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-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 123297420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).