(2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide

C16H27NO — CID 87894031

IUPAC(2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide
SMILESCCC/C=C/CC/C=C/C=C(\CC(C)C)C(N)=O
InChIInChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-15(16(17)18)13-14(2)3/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3,(H2,17,18)/b7-6+,11-10+,15-12+
InChIKeyWQSZKZMAVAFGMA-WZDBQDLKSA-N
MW249.40 g/mol
LogP4.14
Rot. Bonds9

About (2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide

(2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide (PubChem CID 87894031) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide.

Molecular Properties

Compound Name(2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide
PubChem CID87894031
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide
SMILESCCC/C=C/CC/C=C/C=C(\CC(C)C)C(N)=O
InChIInChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-15(16(17)18)13-14(2)3/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3,(H2,17,18)/b7-6+,11-10+,15-12+
InChIKeyWQSZKZMAVAFGMA-WZDBQDLKSA-N
XLogP4.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide?
The IUPAC name of (2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide (CID 87894031) is (2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide.
What is the SMILES notation for (2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide?
The canonical SMILES for (2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide is CCC/C=C/CC/C=C/C=C(\CC(C)C)C(N)=O.
What is the InChIKey of (2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide?
The InChIKey is WQSZKZMAVAFGMA-WZDBQDLKSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-15(16(17)18)13-14(2)3/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3,(H2,17,18)/b7-6+,11-10+,15-12+.
What are the key properties of (2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide?
(2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide has a molecular weight of 249.40 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide is sourced from PubChem (CID 87894031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).