N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide

C40H79NO4 — CID 138130445

IUPACN-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide
SMILESCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h26,28,37-38,40,42-43,45H,3-25,27,29-36H2,1-2H3,(H,41,44)/b28-26+
InChIKeyBTRBGJOQFAVRGW-BYCLXTJYSA-N
MW638.08 g/mol
LogP10.87
Rot. Bonds36

About N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide

N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide (PubChem CID 138130445) has the molecular formula C40H79NO4 and a molecular weight of 638.08 g/mol. Its IUPAC name is N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide.

Molecular Properties

Compound NameN-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide
PubChem CID138130445
Molecular FormulaC40H79NO4
Molecular Weight638.08 g/mol
Exact Mass637.60
IUPAC NameN-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide
SMILESCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h26,28,37-38,40,42-43,45H,3-25,27,29-36H2,1-2H3,(H,41,44)/b28-26+
InChIKeyBTRBGJOQFAVRGW-BYCLXTJYSA-N
XLogP10.87
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.08
LogP ≤ 510.87
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
(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide
CID 138211500
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide?
The IUPAC name of N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide (CID 138130445) is N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide.
What is the SMILES notation for N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide?
The canonical SMILES for N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide is CCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide?
The InChIKey is BTRBGJOQFAVRGW-BYCLXTJYSA-N. The full InChI is InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h26,28,37-38,40,42-43,45H,3-25,27,29-36H2,1-2H3,(H,41,44)/b28-26+.
What are the key properties of N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide?
N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide has a molecular weight of 638.08 g/mol, XLogP of 10.87, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide is sourced from PubChem (CID 138130445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).