(3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide

C16H21NO2 — CID 129312276

IUPAC(3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide
SMILESC=C/C=C\C(=C/C)C(O/C(C=C)=C/C=C)C(=O)NC
InChIInChI=1S/C16H21NO2/c1-6-10-12-13(8-3)15(16(18)17-5)19-14(9-4)11-7-2/h6-12,15H,1-2,4H2,3,5H3,(H,17,18)/b12-10-,13-8+,14-11+
InChIKeyDKGHLCSNJXXBDW-DOEOMNFISA-N
MW259.35 g/mol
LogP3.06
Rot. Bonds8

About (3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide

(3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide (PubChem CID 129312276) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide.

Molecular Properties

Compound Name(3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide
PubChem CID129312276
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide
SMILESC=C/C=C\C(=C/C)C(O/C(C=C)=C/C=C)C(=O)NC
InChIInChI=1S/C16H21NO2/c1-6-10-12-13(8-3)15(16(18)17-5)19-14(9-4)11-7-2/h6-12,15H,1-2,4H2,3,5H3,(H,17,18)/b12-10-,13-8+,14-11+
InChIKeyDKGHLCSNJXXBDW-DOEOMNFISA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide?
The IUPAC name of (3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide (CID 129312276) is (3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide.
What is the SMILES notation for (3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide?
The canonical SMILES for (3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide is C=C/C=C\C(=C/C)C(O/C(C=C)=C/C=C)C(=O)NC.
What is the InChIKey of (3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide?
The InChIKey is DKGHLCSNJXXBDW-DOEOMNFISA-N. The full InChI is InChI=1S/C16H21NO2/c1-6-10-12-13(8-3)15(16(18)17-5)19-14(9-4)11-7-2/h6-12,15H,1-2,4H2,3,5H3,(H,17,18)/b12-10-,13-8+,14-11+.
What are the key properties of (3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide?
(3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide has a molecular weight of 259.35 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-3-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylhepta-4,6-dienamide is sourced from PubChem (CID 129312276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).