(2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide

C24H43NO3 — CID 75528920

IUPAC(2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide
SMILESCCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)NCC(C)C)OO
InChIInChI=1S/C24H43NO3/c1-4-5-6-12-15-18-23(28-27)19-16-13-10-8-7-9-11-14-17-20-24(26)25-21-22(2)3/h11,14-15,17-18,20,22-23,27H,4-10,12-13,16,19,21H2,1-3H3,(H,25,26)/b14-11+,18-15+,20-17+
InChIKeySWLNXMJZQXZBCB-QQYDYBFASA-N
MW393.61 g/mol
LogP6.60
Rot. Bonds18

About (2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide

(2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide (PubChem CID 75528920) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is (2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide.

Molecular Properties

Compound Name(2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide
PubChem CID75528920
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Name(2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide
SMILESCCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)NCC(C)C)OO
InChIInChI=1S/C24H43NO3/c1-4-5-6-12-15-18-23(28-27)19-16-13-10-8-7-9-11-14-17-20-24(26)25-21-22(2)3/h11,14-15,17-18,20,22-23,27H,4-10,12-13,16,19,21H2,1-3H3,(H,25,26)/b14-11+,18-15+,20-17+
InChIKeySWLNXMJZQXZBCB-QQYDYBFASA-N
XLogP6.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide?
The IUPAC name of (2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide (CID 75528920) is (2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide.
What is the SMILES notation for (2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide?
The canonical SMILES for (2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide is CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)NCC(C)C)OO.
What is the InChIKey of (2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide?
The InChIKey is SWLNXMJZQXZBCB-QQYDYBFASA-N. The full InChI is InChI=1S/C24H43NO3/c1-4-5-6-12-15-18-23(28-27)19-16-13-10-8-7-9-11-14-17-20-24(26)25-21-22(2)3/h11,14-15,17-18,20,22-23,27H,4-10,12-13,16,19,21H2,1-3H3,(H,25,26)/b14-11+,18-15+,20-17+.
What are the key properties of (2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide?
(2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide has a molecular weight of 393.61 g/mol, XLogP of 6.60, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide is sourced from PubChem (CID 75528920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).