(15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide

C51H99NO3 — CID 138141316

IUPAC(15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide
SMILESCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H99NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-51(55)52-49(48-53)50(54)46-44-42-40-38-36-34-32-20-18-16-14-12-10-8-6-4-2/h22-23,25-26,49-50,53-54H,3-21,24,27-48H2,1-2H3,(H,52,55)/b23-22-,26-25-
InChIKeyDBCJSUXXZGPMNC-GKKPSEFHSA-N
MW774.36 g/mol
LogP15.97
Rot. Bonds46

About (15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide

(15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide (PubChem CID 138141316) has the molecular formula C51H99NO3 and a molecular weight of 774.36 g/mol. Its IUPAC name is (15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide.

Molecular Properties

Compound Name(15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide
PubChem CID138141316
Molecular FormulaC51H99NO3
Molecular Weight774.36 g/mol
Exact Mass773.76
IUPAC Name(15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide
SMILESCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H99NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-51(55)52-49(48-53)50(54)46-44-42-40-38-36-34-32-20-18-16-14-12-10-8-6-4-2/h22-23,25-26,49-50,53-54H,3-21,24,27-48H2,1-2H3,(H,52,55)/b23-22-,26-25-
InChIKeyDBCJSUXXZGPMNC-GKKPSEFHSA-N
XLogP15.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.36
LogP ≤ 515.97
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

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
(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
(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 (15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide?
The IUPAC name of (15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide (CID 138141316) is (15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide.
What is the SMILES notation for (15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide?
The canonical SMILES for (15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide?
The InChIKey is DBCJSUXXZGPMNC-GKKPSEFHSA-N. The full InChI is InChI=1S/C51H99NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-51(55)52-49(48-53)50(54)46-44-42-40-38-36-34-32-20-18-16-14-12-10-8-6-4-2/h22-23,25-26,49-50,53-54H,3-21,24,27-48H2,1-2H3,(H,52,55)/b23-22-,26-25-.
What are the key properties of (15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide?
(15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide has a molecular weight of 774.36 g/mol, XLogP of 15.97, 46 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide is sourced from PubChem (CID 138141316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).