2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide

C13H21NO2 — CID 142820588

IUPAC2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide
SMILESC=C/C(OCC(=O)NCCC)=C(C)\C=C/C
InChIInChI=1S/C13H21NO2/c1-5-8-11(4)12(7-3)16-10-13(15)14-9-6-2/h5,7-8H,3,6,9-10H2,1-2,4H3,(H,14,15)/b8-5-,12-11+
InChIKeyGAXJFRIQTJVHKX-OUICKUJRSA-N
MW223.32 g/mol
LogP2.57
Rot. Bonds7

About 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide

2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide (PubChem CID 142820588) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide.

Molecular Properties

Compound Name2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide
PubChem CID142820588
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide
SMILESC=C/C(OCC(=O)NCCC)=C(C)\C=C/C
InChIInChI=1S/C13H21NO2/c1-5-8-11(4)12(7-3)16-10-13(15)14-9-6-2/h5,7-8H,3,6,9-10H2,1-2,4H3,(H,14,15)/b8-5-,12-11+
InChIKeyGAXJFRIQTJVHKX-OUICKUJRSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.57
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 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide?
The IUPAC name of 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide (CID 142820588) is 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide.
What is the SMILES notation for 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide?
The canonical SMILES for 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide is C=C/C(OCC(=O)NCCC)=C(C)\C=C/C.
What is the InChIKey of 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide?
The InChIKey is GAXJFRIQTJVHKX-OUICKUJRSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-8-11(4)12(7-3)16-10-13(15)14-9-6-2/h5,7-8H,3,6,9-10H2,1-2,4H3,(H,14,15)/b8-5-,12-11+.
What are the key properties of 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide?
2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide has a molecular weight of 223.32 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide is sourced from PubChem (CID 142820588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).