(14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide

C52H101NO3 — CID 138211685

IUPAC(14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide
SMILESCCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H101NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-31-33-35-37-39-41-43-45-47-51(55)50(49-54)53-52(56)48-46-44-42-40-38-36-34-32-29-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,50-51,54-55H,3-11,13,15,17,19-49H2,1-2H3,(H,53,56)/b14-12-,18-16-
InChIKeyMLRQEIHGKMFBOD-LLNQCXAOSA-N
MW788.38 g/mol
LogP16.36
Rot. Bonds47

About (14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide

(14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide (PubChem CID 138211685) has the molecular formula C52H101NO3 and a molecular weight of 788.38 g/mol. Its IUPAC name is (14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide.

Molecular Properties

Compound Name(14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide
PubChem CID138211685
Molecular FormulaC52H101NO3
Molecular Weight788.38 g/mol
Exact Mass787.78
IUPAC Name(14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide
SMILESCCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H101NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-31-33-35-37-39-41-43-45-47-51(55)50(49-54)53-52(56)48-46-44-42-40-38-36-34-32-29-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,50-51,54-55H,3-11,13,15,17,19-49H2,1-2H3,(H,53,56)/b14-12-,18-16-
InChIKeyMLRQEIHGKMFBOD-LLNQCXAOSA-N
XLogP16.36
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds47
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.38
LogP ≤ 516.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(E,2S,3R)-1,3-dihydroxypentadec-8-en-2-yl]heptadec-9-enamide
CID 134718796
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexacos-11-enamide
CID 138167486
(Z)-N-(1,3-dihydroxytetracosan-2-yl)dotriacont-17-enamide
CID 138237627
(Z)-N-(1,3-dihydroxynonadecan-2-yl)octatriacont-21-enamide
CID 138176761
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide
CID 134728234
(Z)-N-(1,3-dihydroxytriacontan-2-yl)hentriacont-16-enamide
CID 138217133
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)nonacos-14-enamide
CID 138179430
(Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide
CID 138179453
(Z)-N-(1,3-dihydroxypentadecan-2-yl)nonadec-9-enamide
CID 138242533
(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]icos-11-enamide
CID 134734474
(Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide
CID 138241812
N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide
CID 134752410

Frequently Asked Questions

What is the IUPAC name of (14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide?
The IUPAC name of (14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide (CID 138211685) is (14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide.
What is the SMILES notation for (14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide?
The canonical SMILES for (14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide?
The InChIKey is MLRQEIHGKMFBOD-LLNQCXAOSA-N. The full InChI is InChI=1S/C52H101NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-31-33-35-37-39-41-43-45-47-51(55)50(49-54)53-52(56)48-46-44-42-40-38-36-34-32-29-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,50-51,54-55H,3-11,13,15,17,19-49H2,1-2H3,(H,53,56)/b14-12-,18-16-.
What are the key properties of (14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide?
(14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide has a molecular weight of 788.38 g/mol, XLogP of 16.36, 47 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide is sourced from PubChem (CID 138211685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).