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

C40H77NO4 — CID 138173502

IUPAC(Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCC
InChIInChI=1S/C40H77NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,32,34,37-39,42-44H,3-16,18,20-31,33,35-36H2,1-2H3,(H,41,45)/b19-17-,34-32+
InChIKeyHXCGUPKIPMZMID-GUGFGGAOSA-N
MW636.06 g/mol
LogP10.65
Rot. Bonds35

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

(Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide (PubChem CID 138173502) has the molecular formula C40H77NO4 and a molecular weight of 636.06 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide
PubChem CID138173502
Molecular FormulaC40H77NO4
Molecular Weight636.06 g/mol
Exact Mass635.59
IUPAC Name(Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCC
InChIInChI=1S/C40H77NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,32,34,37-39,42-44H,3-16,18,20-31,33,35-36H2,1-2H3,(H,41,45)/b19-17-,34-32+
InChIKeyHXCGUPKIPMZMID-GUGFGGAOSA-N
XLogP10.65
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.06
LogP ≤ 510.65
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-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide
CID 138296954
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide (CID 138173502) is (Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide is CCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide?
The InChIKey is HXCGUPKIPMZMID-GUGFGGAOSA-N. The full InChI is InChI=1S/C40H77NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,32,34,37-39,42-44H,3-16,18,20-31,33,35-36H2,1-2H3,(H,41,45)/b19-17-,34-32+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide?
(Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide has a molecular weight of 636.06 g/mol, XLogP of 10.65, 35 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-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide is sourced from PubChem (CID 138173502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).