N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide

C36H69NO3 — CID 154573065

IUPACN-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide
SMILESCCCCCCCCCCCCC=CC[C@@H](O)[C@H](CO)NC(=O)CC=CCCCCCCCCCCCCCC
InChIInChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h27-30,34-35,38-39H,3-26,31-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1
InChIKeyJBRSKTLYZLNAAE-OIDHKYIRSA-N
MW563.95 g/mol
LogP10.12
Rot. Bonds31

About N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide

N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide (PubChem CID 154573065) has the molecular formula C36H69NO3 and a molecular weight of 563.95 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide
PubChem CID154573065
Molecular FormulaC36H69NO3
Molecular Weight563.95 g/mol
Exact Mass563.53
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide
SMILESCCCCCCCCCCCCC=CC[C@@H](O)[C@H](CO)NC(=O)CC=CCCCCCCCCCCCCCC
InChIInChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h27-30,34-35,38-39H,3-26,31-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1
InChIKeyJBRSKTLYZLNAAE-OIDHKYIRSA-N
XLogP10.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.95
LogP ≤ 510.12
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-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide
CID 154573440
(Z)-N-(1,3-dihydroxyhexacosan-2-yl)-3-hydroxydodec-5-enamide
CID 138119094
(Z)-N-(1,3-dihydroxytetratriacontan-2-yl)henicos-11-enamide
CID 164509350
(Z)-N-(1,3-dihydroxyhexacosan-2-yl)octadec-11-enamide
CID 138120124
(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-dihydroxypentadecan-2-yl)dodec-5-enamide
CID 138318433

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide (CID 154573065) is N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide is CCCCCCCCCCCCC=CC[C@@H](O)[C@H](CO)NC(=O)CC=CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide?
The InChIKey is JBRSKTLYZLNAAE-OIDHKYIRSA-N. The full InChI is InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h27-30,34-35,38-39H,3-26,31-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide?
N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide has a molecular weight of 563.95 g/mol, XLogP of 10.12, 31 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide is sourced from PubChem (CID 154573065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).