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

C37H71NO3 — CID 138230168

IUPAC(4Z,7Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide
SMILESCCCCCCCC/C=C\C/C=C\CCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO3/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-36(40)35(34-39)38-37(41)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h20,23,27,29,35-36,39-40H,3-19,21-22,24-26,28,30-34H2,1-2H3,(H,38,41)/b23-20-,29-27-
InChIKeyORDCRBNZPJXCME-BZHHNKPISA-N
MW577.98 g/mol
LogP10.51
Rot. Bonds32

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

(4Z,7Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide (PubChem CID 138230168) has the molecular formula C37H71NO3 and a molecular weight of 577.98 g/mol. Its IUPAC name is (4Z,7Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide.

Molecular Properties

Compound Name(4Z,7Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide
PubChem CID138230168
Molecular FormulaC37H71NO3
Molecular Weight577.98 g/mol
Exact Mass577.54
IUPAC Name(4Z,7Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide
SMILESCCCCCCCC/C=C\C/C=C\CCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO3/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-36(40)35(34-39)38-37(41)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h20,23,27,29,35-36,39-40H,3-19,21-22,24-26,28,30-34H2,1-2H3,(H,38,41)/b23-20-,29-27-
InChIKeyORDCRBNZPJXCME-BZHHNKPISA-N
XLogP10.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.98
LogP ≤ 510.51
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-dihydroxyoctacosan-2-yl)hexadeca-4,7-dienamide
CID 138264295
N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide
CID 123297420
(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
(9Z,12Z)-N-(1,3-dihydroxyoctadecan-2-yl)octadeca-9,12-dienamide
CID 87077382
(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
(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-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide?
The IUPAC name of (4Z,7Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide (CID 138230168) is (4Z,7Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide.
What is the SMILES notation for (4Z,7Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide?
The canonical SMILES for (4Z,7Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide is CCCCCCCC/C=C\C/C=C\CCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (4Z,7Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide?
The InChIKey is ORDCRBNZPJXCME-BZHHNKPISA-N. The full InChI is InChI=1S/C37H71NO3/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-36(40)35(34-39)38-37(41)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h20,23,27,29,35-36,39-40H,3-19,21-22,24-26,28,30-34H2,1-2H3,(H,38,41)/b23-20-,29-27-.
What are the key properties of (4Z,7Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide?
(4Z,7Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide has a molecular weight of 577.98 g/mol, XLogP of 10.51, 32 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-dihydroxyhenicosan-2-yl)hexadeca-4,7-dienamide is sourced from PubChem (CID 138230168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).