(Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide

C44H87NO2 — CID 73242203

IUPAC(Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C44H87NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44(47)45-42(3)43(46)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h18-19,42-43,46H,4-17,20-41H2,1-3H3,(H,45,47)/b19-18-/t42-,43+/m0/s1
InChIKeyGEAGYQJCBRMTPM-LLZWXYRMSA-N
MW662.19 g/mol
LogP14.49
Rot. Bonds39

About (Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide

(Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide (PubChem CID 73242203) has the molecular formula C44H87NO2 and a molecular weight of 662.19 g/mol. Its IUPAC name is (Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide
PubChem CID73242203
Molecular FormulaC44H87NO2
Molecular Weight662.19 g/mol
Exact Mass661.67
IUPAC Name(Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C44H87NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44(47)45-42(3)43(46)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h18-19,42-43,46H,4-17,20-41H2,1-3H3,(H,45,47)/b19-18-/t42-,43+/m0/s1
InChIKeyGEAGYQJCBRMTPM-LLZWXYRMSA-N
XLogP14.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.19
LogP ≤ 514.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Oleoylethanolamide
CID 5283454
N-Linoleoylethanolamine
CID 5283446
C16-Ceramide
CID 5283564
N-Hexanoylsphingosine
CID 5702613
(8Z,11Z,14Z)-N-(2-Hydroxyethyl)-8,11,14-eicosatrienamide
CID 5282272
N-(2-Hydroxyethyl)-7Z,10Z,13Z,16Z-docosatetraenamide
CID 5282273
Cer(d18:1/24:1(15Z))
CID 5283568
C24-Ceramide
CID 5283571
C8-Ceramide
CID 5702614
(R)-Methanandamide
CID 6321351
C18-Ceramide
CID 5283565
Cer(d18:1/20:0)
CID 5283566

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide?
The IUPAC name of (Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide (CID 73242203) is (Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide.
What is the SMILES notation for (Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide?
The canonical SMILES for (Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide is CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide?
The InChIKey is GEAGYQJCBRMTPM-LLZWXYRMSA-N. The full InChI is InChI=1S/C44H87NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44(47)45-42(3)43(46)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h18-19,42-43,46H,4-17,20-41H2,1-3H3,(H,45,47)/b19-18-/t42-,43+/m0/s1.
What are the key properties of (Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide?
(Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide has a molecular weight of 662.19 g/mol, XLogP of 14.49, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide is sourced from PubChem (CID 73242203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).