(3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide

C12H21NO3 — CID 126695521

IUPAC(3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide
SMILESC/C=C(OC)\C(=C/C(CC)C(=O)NC)OC
InChIInChI=1S/C12H21NO3/c1-6-9(12(14)13-3)8-11(16-5)10(7-2)15-4/h7-9H,6H2,1-5H3,(H,13,14)/b10-7+,11-8+
InChIKeyBZNPGZUSADPGDI-AMMQDNIMSA-N
MW227.30 g/mol
LogP1.84
Rot. Bonds6

About (3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide

(3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide (PubChem CID 126695521) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide.

Molecular Properties

Compound Name(3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide
PubChem CID126695521
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide
SMILESC/C=C(OC)\C(=C/C(CC)C(=O)NC)OC
InChIInChI=1S/C12H21NO3/c1-6-9(12(14)13-3)8-11(16-5)10(7-2)15-4/h7-9H,6H2,1-5H3,(H,13,14)/b10-7+,11-8+
InChIKeyBZNPGZUSADPGDI-AMMQDNIMSA-N
XLogP1.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide?
The IUPAC name of (3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide (CID 126695521) is (3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide.
What is the SMILES notation for (3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide?
The canonical SMILES for (3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide is C/C=C(OC)\C(=C/C(CC)C(=O)NC)OC.
What is the InChIKey of (3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide?
The InChIKey is BZNPGZUSADPGDI-AMMQDNIMSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-9(12(14)13-3)8-11(16-5)10(7-2)15-4/h7-9H,6H2,1-5H3,(H,13,14)/b10-7+,11-8+.
What are the key properties of (3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide?
(3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide has a molecular weight of 227.30 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-2-ethyl-4,5-dimethoxy-N-methylhepta-3,5-dienamide is sourced from PubChem (CID 126695521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).