(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide

C39H75NO4 — CID 138296954

IUPAC(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide
SMILESCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H75NO4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-37(42)36(35-41)40-39(44)38(43)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16,31,33,36-38,41-43H,3-13,15,17-30,32,34-35H2,1-2H3,(H,40,44)/b16-14-,33-31+
InChIKeyXJUAZEMRAXVKIO-YSLSWPTBSA-N
MW622.03 g/mol
LogP10.26
Rot. Bonds34

About (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide

(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide (PubChem CID 138296954) has the molecular formula C39H75NO4 and a molecular weight of 622.03 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide
PubChem CID138296954
Molecular FormulaC39H75NO4
Molecular Weight622.03 g/mol
Exact Mass621.57
IUPAC Name(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide
SMILESCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H75NO4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-37(42)36(35-41)40-39(44)38(43)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16,31,33,36-38,41-43H,3-13,15,17-30,32,34-35H2,1-2H3,(H,40,44)/b16-14-,33-31+
InChIKeyXJUAZEMRAXVKIO-YSLSWPTBSA-N
XLogP10.26
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.03
LogP ≤ 510.26
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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Related Compounds

(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide
CID 138150117
(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide
CID 138253608
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide
CID 138271669
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxytetracos-11-enamide
CID 138315045
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctadec-11-enamide
CID 138317272
(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide
CID 138237462
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyhexadec-7-enamide
CID 138276922
(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide
CID 138158234
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide
CID 138154543
(Z)-N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhentriacont-16-enamide
CID 138146704
(Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxytetracos-11-enamide
CID 138224665
(Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide
CID 138173502

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide (CID 138296954) is (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide is CCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide?
The InChIKey is XJUAZEMRAXVKIO-YSLSWPTBSA-N. The full InChI is InChI=1S/C39H75NO4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-37(42)36(35-41)40-39(44)38(43)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16,31,33,36-38,41-43H,3-13,15,17-30,32,34-35H2,1-2H3,(H,40,44)/b16-14-,33-31+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide?
(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide has a molecular weight of 622.03 g/mol, XLogP of 10.26, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide is sourced from PubChem (CID 138296954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).