(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide

C36H71NO3 — CID 53481047

IUPAC(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO3/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/h13,15,34-35,38-39H,3-12,14,16-33H2,1-2H3,(H,37,40)/b15-13-/t34-,35+/m0/s1
InChIKeyURHLXWKKSRFRJJ-RLMMGFKESA-N
MW565.97 g/mol
LogP10.34
Rot. Bonds32

About (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide

(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide (PubChem CID 53481047) has the molecular formula C36H71NO3 and a molecular weight of 565.97 g/mol. Its IUPAC name is (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide
PubChem CID53481047
Molecular FormulaC36H71NO3
Molecular Weight565.97 g/mol
Exact Mass565.54
IUPAC Name(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO3/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/h13,15,34-35,38-39H,3-12,14,16-33H2,1-2H3,(H,37,40)/b15-13-/t34-,35+/m0/s1
InChIKeyURHLXWKKSRFRJJ-RLMMGFKESA-N
XLogP10.34
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 510.34
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'}

Analyze (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide with MolForge

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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 (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide?
The IUPAC name of (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide (CID 53481047) is (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide.
What is the SMILES notation for (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide?
The canonical SMILES for (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide is CCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide?
The InChIKey is URHLXWKKSRFRJJ-RLMMGFKESA-N. The full InChI is InChI=1S/C36H71NO3/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/h13,15,34-35,38-39H,3-12,14,16-33H2,1-2H3,(H,37,40)/b15-13-/t34-,35+/m0/s1.
What are the key properties of (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide?
(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide has a molecular weight of 565.97 g/mol, XLogP of 10.34, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide is sourced from PubChem (CID 53481047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).