(13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide

C45H87NO3 — CID 138187904

IUPAC(13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide
SMILESCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C45H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h20-21,23-24,43-44,47-48H,3-19,22,25-42H2,1-2H3,(H,46,49)/b21-20-,24-23-
InChIKeyJPUHJOQUMBMMJL-IFLFXUNCSA-N
MW690.20 g/mol
LogP13.63
Rot. Bonds40

About (13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide

(13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide (PubChem CID 138187904) has the molecular formula C45H87NO3 and a molecular weight of 690.20 g/mol. Its IUPAC name is (13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide.

Molecular Properties

Compound Name(13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide
PubChem CID138187904
Molecular FormulaC45H87NO3
Molecular Weight690.20 g/mol
Exact Mass689.67
IUPAC Name(13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide
SMILESCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C45H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h20-21,23-24,43-44,47-48H,3-19,22,25-42H2,1-2H3,(H,46,49)/b21-20-,24-23-
InChIKeyJPUHJOQUMBMMJL-IFLFXUNCSA-N
XLogP13.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.20
LogP ≤ 513.63
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
(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
(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 (13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide?
The IUPAC name of (13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide (CID 138187904) is (13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide.
What is the SMILES notation for (13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide?
The canonical SMILES for (13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of (13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide?
The InChIKey is JPUHJOQUMBMMJL-IFLFXUNCSA-N. The full InChI is InChI=1S/C45H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h20-21,23-24,43-44,47-48H,3-19,22,25-42H2,1-2H3,(H,46,49)/b21-20-,24-23-.
What are the key properties of (13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide?
(13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide has a molecular weight of 690.20 g/mol, XLogP of 13.63, 40 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide is sourced from PubChem (CID 138187904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).