(2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide

C13H21NO — CID 134976486

IUPAC(2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide
SMILESCCC(C)=C=C/C=C/C(=O)NCC(C)C
InChIInChI=1S/C13H21NO/c1-5-12(4)8-6-7-9-13(15)14-10-11(2)3/h6-7,9,11H,5,10H2,1-4H3,(H,14,15)/b9-7+
InChIKeyGYFRLUZSEPUKGG-VQHVLOKHSA-N
MW207.32 g/mol
LogP2.83
Rot. Bonds5

About (2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide

(2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide (PubChem CID 134976486) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide.

Molecular Properties

Compound Name(2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide
PubChem CID134976486
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide
SMILESCCC(C)=C=C/C=C/C(=O)NCC(C)C
InChIInChI=1S/C13H21NO/c1-5-12(4)8-6-7-9-13(15)14-10-11(2)3/h6-7,9,11H,5,10H2,1-4H3,(H,14,15)/b9-7+
InChIKeyGYFRLUZSEPUKGG-VQHVLOKHSA-N
XLogP2.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide?
The IUPAC name of (2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide (CID 134976486) is (2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide.
What is the SMILES notation for (2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide?
The canonical SMILES for (2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide is CCC(C)=C=C/C=C/C(=O)NCC(C)C.
What is the InChIKey of (2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide?
The InChIKey is GYFRLUZSEPUKGG-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-12(4)8-6-7-9-13(15)14-10-11(2)3/h6-7,9,11H,5,10H2,1-4H3,(H,14,15)/b9-7+.
What are the key properties of (2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide?
(2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide has a molecular weight of 207.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-methyl-N-(2-methylpropyl)octa-2,4,5-trienamide is sourced from PubChem (CID 134976486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).