N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide

C40H79NO3 — CID 134729344

IUPACN-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide
SMILESCCCCCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)38(37-42)41-40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25,27,38-39,42-43H,3-24,26,28-37H2,1-2H3,(H,41,44)/b27-25+/t38-,39+/m0/s1
InChIKeyFFXGAUGIJIFIMC-CRYCBUJTSA-N
MW622.08 g/mol
LogP11.90
Rot. Bonds36

About N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide

N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide (PubChem CID 134729344) has the molecular formula C40H79NO3 and a molecular weight of 622.08 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide
PubChem CID134729344
Molecular FormulaC40H79NO3
Molecular Weight622.08 g/mol
Exact Mass621.61
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide
SMILESCCCCCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)38(37-42)41-40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25,27,38-39,42-43H,3-24,26,28-37H2,1-2H3,(H,41,44)/b27-25+/t38-,39+/m0/s1
InChIKeyFFXGAUGIJIFIMC-CRYCBUJTSA-N
XLogP11.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.08
LogP ≤ 511.90
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

(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 N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide (CID 134729344) is N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide is CCCCCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide?
The InChIKey is FFXGAUGIJIFIMC-CRYCBUJTSA-N. The full InChI is InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)38(37-42)41-40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25,27,38-39,42-43H,3-24,26,28-37H2,1-2H3,(H,41,44)/b27-25+/t38-,39+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide?
N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide has a molecular weight of 622.08 g/mol, XLogP of 11.90, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]nonadecanamide is sourced from PubChem (CID 134729344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).