N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide

C9H13NO2 — CID 143389329

IUPACN-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide
SMILESC=C/C=C(\C=C)NC(=O)COC
InChIInChI=1S/C9H13NO2/c1-4-6-8(5-2)10-9(11)7-12-3/h4-6H,1-2,7H2,3H3,(H,10,11)/b8-6+
InChIKeyGMFQGMUJQBYKIJ-SOFGYWHQSA-N
MW167.21 g/mol
LogP1.00
Rot. Bonds5

About N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide

N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide (PubChem CID 143389329) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide
PubChem CID143389329
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC NameN-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide
SMILESC=C/C=C(\C=C)NC(=O)COC
InChIInChI=1S/C9H13NO2/c1-4-6-8(5-2)10-9(11)7-12-3/h4-6H,1-2,7H2,3H3,(H,10,11)/b8-6+
InChIKeyGMFQGMUJQBYKIJ-SOFGYWHQSA-N
XLogP1.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide (CID 143389329) is N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide is C=C/C=C(\C=C)NC(=O)COC.
What is the InChIKey of N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide?
The InChIKey is GMFQGMUJQBYKIJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-6-8(5-2)10-9(11)7-12-3/h4-6H,1-2,7H2,3H3,(H,10,11)/b8-6+.
What are the key properties of N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide?
N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide has a molecular weight of 167.21 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 143389329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).