(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide

C46H89NO4 — CID 138211500

IUPAC(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide
SMILESCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(50)47-43(42-48)46(51)44(49)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h24-25,32,34,43-44,46,48-49,51H,3-23,26-31,33,35-42H2,1-2H3,(H,47,50)/b25-24-,34-32+
InChIKeyMLCKGQLRPFCATD-KOIISDLDSA-N
MW720.22 g/mol
LogP12.99
Rot. Bonds41

About (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide

(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide (PubChem CID 138211500) has the molecular formula C46H89NO4 and a molecular weight of 720.22 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide
PubChem CID138211500
Molecular FormulaC46H89NO4
Molecular Weight720.22 g/mol
Exact Mass719.68
IUPAC Name(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide
SMILESCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(50)47-43(42-48)46(51)44(49)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h24-25,32,34,43-44,46,48-49,51H,3-23,26-31,33,35-42H2,1-2H3,(H,47,50)/b25-24-,34-32+
InChIKeyMLCKGQLRPFCATD-KOIISDLDSA-N
XLogP12.99
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.22
LogP ≤ 512.99
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

N-[(E)-1,3,4-trihydroxynonadec-8-en-2-yl]hexatriacontanamide
CID 138310462
N-[(E)-1,3,4-trihydroxyhenicos-8-en-2-yl]tritriacontanamide
CID 138291467
N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]pentacosanamide
CID 138261847
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide
CID 138311240
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide
CID 138266125
(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide
CID 138227037
(Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide
CID 138288194
N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide
CID 138181626
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide
CID 138140733
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide
CID 138126219
(Z)-N-[(E)-1,3,4-trihydroxyhexadec-8-en-2-yl]triacont-15-enamide
CID 138143874
(Z)-N-[(E)-1,3,4-trihydroxypentacos-8-en-2-yl]henicos-9-enamide
CID 138121617

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide?
The IUPAC name of (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide (CID 138211500) is (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide is CCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide?
The InChIKey is MLCKGQLRPFCATD-KOIISDLDSA-N. The full InChI is InChI=1S/C46H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(50)47-43(42-48)46(51)44(49)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h24-25,32,34,43-44,46,48-49,51H,3-23,26-31,33,35-42H2,1-2H3,(H,47,50)/b25-24-,34-32+.
What are the key properties of (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide?
(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide has a molecular weight of 720.22 g/mol, XLogP of 12.99, 41 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide is sourced from PubChem (CID 138211500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).