(E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide

C36H71NO4 — CID 6443941

IUPAC(E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide
SMILESCCCCCCCCCCCCCC/C=C/[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,33-35,38-40H,3-28,30,32H2,1-2H3,(H,37,41)/b31-29+/t33-,34+,35+/m0/s1
InChIKeyLJKCPJOLKILGIR-FNQQTZKRSA-N
MW581.97 g/mol
LogP9.31
Rot. Bonds32

About (E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide

(E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide (PubChem CID 6443941) has the molecular formula C36H71NO4 and a molecular weight of 581.97 g/mol. Its IUPAC name is (E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide.

Molecular Properties

Compound Name(E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide
PubChem CID6443941
Molecular FormulaC36H71NO4
Molecular Weight581.97 g/mol
Exact Mass581.54
IUPAC Name(E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide
SMILESCCCCCCCCCCCCCC/C=C/[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,33-35,38-40H,3-28,30,32H2,1-2H3,(H,37,41)/b31-29+/t33-,34+,35+/m0/s1
InChIKeyLJKCPJOLKILGIR-FNQQTZKRSA-N
XLogP9.31
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.97
LogP ≤ 59.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide?
The IUPAC name of (E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide (CID 6443941) is (E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide.
What is the SMILES notation for (E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide?
The canonical SMILES for (E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide is CCCCCCCCCCCCCC/C=C/[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of (E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide?
The InChIKey is LJKCPJOLKILGIR-FNQQTZKRSA-N. The full InChI is InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,33-35,38-40H,3-28,30,32H2,1-2H3,(H,37,41)/b31-29+/t33-,34+,35+/m0/s1.
What are the key properties of (E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide?
(E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide has a molecular weight of 581.97 g/mol, XLogP of 9.31, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide is sourced from PubChem (CID 6443941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).