(4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide

C44H85NO3 — CID 138264295

IUPAC(4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide
SMILESCCCCCCCC/C=C\C/C=C\CCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-43(47)42(41-46)45-44(48)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h27,30,34,36,42-43,46-47H,3-26,28-29,31-33,35,37-41H2,1-2H3,(H,45,48)/b30-27-,36-34-
InChIKeySSLAWGAYMALLSR-QSRGBSHWSA-N
MW676.17 g/mol
LogP13.24
Rot. Bonds39

About (4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide

(4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide (PubChem CID 138264295) has the molecular formula C44H85NO3 and a molecular weight of 676.17 g/mol. Its IUPAC name is (4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide.

Molecular Properties

Compound Name(4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide
PubChem CID138264295
Molecular FormulaC44H85NO3
Molecular Weight676.17 g/mol
Exact Mass675.65
IUPAC Name(4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide
SMILESCCCCCCCC/C=C\C/C=C\CCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-43(47)42(41-46)45-44(48)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h27,30,34,36,42-43,46-47H,3-26,28-29,31-33,35,37-41H2,1-2H3,(H,45,48)/b30-27-,36-34-
InChIKeySSLAWGAYMALLSR-QSRGBSHWSA-N
XLogP13.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.17
LogP ≤ 513.24
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

(4Z,7Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide
CID 138230168
(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
(5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide
CID 134733932
N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide
CID 123297420
(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

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide?
The IUPAC name of (4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide (CID 138264295) is (4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide.
What is the SMILES notation for (4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide?
The canonical SMILES for (4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide is CCCCCCCC/C=C\C/C=C\CCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide?
The InChIKey is SSLAWGAYMALLSR-QSRGBSHWSA-N. The full InChI is InChI=1S/C44H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-43(47)42(41-46)45-44(48)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h27,30,34,36,42-43,46-47H,3-26,28-29,31-33,35,37-41H2,1-2H3,(H,45,48)/b30-27-,36-34-.
What are the key properties of (4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide?
(4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide has a molecular weight of 676.17 g/mol, XLogP of 13.24, 39 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z)-N-(1,3-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide is sourced from PubChem (CID 138264295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).