(2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide

C13H21NO2 — CID 88991004

IUPAC(2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide
SMILESCCC/C=C/C=C/C(=O)NCC1CCCO1
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-9-13(15)14-11-12-8-7-10-16-12/h4-6,9,12H,2-3,7-8,10-11H2,1H3,(H,14,15)/b5-4+,9-6+
InChIKeyQKIZSHJKIRUXIW-HSKKLARCSA-N
MW223.32 g/mol
LogP2.19
Rot. Bonds6

About (2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide

(2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide (PubChem CID 88991004) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide
PubChem CID88991004
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide
SMILESCCC/C=C/C=C/C(=O)NCC1CCCO1
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-9-13(15)14-11-12-8-7-10-16-12/h4-6,9,12H,2-3,7-8,10-11H2,1H3,(H,14,15)/b5-4+,9-6+
InChIKeyQKIZSHJKIRUXIW-HSKKLARCSA-N
XLogP2.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide (CID 88991004) is (2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide is CCC/C=C/C=C/C(=O)NCC1CCCO1.
What is the InChIKey of (2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide?
The InChIKey is QKIZSHJKIRUXIW-HSKKLARCSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-5-6-9-13(15)14-11-12-8-7-10-16-12/h4-6,9,12H,2-3,7-8,10-11H2,1H3,(H,14,15)/b5-4+,9-6+.
What are the key properties of (2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide?
(2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide has a molecular weight of 223.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(oxolan-2-ylmethyl)octa-2,4-dienamide is sourced from PubChem (CID 88991004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).