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

C17H31NO2 — CID 142820587

IUPAC2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide;2-methylpropane
SMILESC=C/C(OCC(=O)NCCC)=C(C)\C=C/C.CC(C)C
InChIInChI=1S/C13H21NO2.C4H10/c1-5-8-11(4)12(7-3)16-10-13(15)14-9-6-2;1-4(2)3/h5,7-8H,3,6,9-10H2,1-2,4H3,(H,14,15);4H,1-3H3/b8-5-,12-11+;
InChIKeyRPGTVGMUVCBNJP-ROHAXFSUSA-N
MW281.44 g/mol
LogP4.23
Rot. Bonds7

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

2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide;2-methylpropane (PubChem CID 142820587) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide;2-methylpropane.

Molecular Properties

Compound Name2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide;2-methylpropane
PubChem CID142820587
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide;2-methylpropane
SMILESC=C/C(OCC(=O)NCCC)=C(C)\C=C/C.CC(C)C
InChIInChI=1S/C13H21NO2.C4H10/c1-5-8-11(4)12(7-3)16-10-13(15)14-9-6-2;1-4(2)3/h5,7-8H,3,6,9-10H2,1-2,4H3,(H,14,15);4H,1-3H3/b8-5-,12-11+;
InChIKeyRPGTVGMUVCBNJP-ROHAXFSUSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.23
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;2-methylpropane?
The IUPAC name of 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide;2-methylpropane (CID 142820587) is 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide;2-methylpropane.
What is the SMILES notation for 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide;2-methylpropane?
The canonical SMILES for 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide;2-methylpropane is C=C/C(OCC(=O)NCCC)=C(C)\C=C/C.CC(C)C.
What is the InChIKey of 2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide;2-methylpropane?
The InChIKey is RPGTVGMUVCBNJP-ROHAXFSUSA-N. The full InChI is InChI=1S/C13H21NO2.C4H10/c1-5-8-11(4)12(7-3)16-10-13(15)14-9-6-2;1-4(2)3/h5,7-8H,3,6,9-10H2,1-2,4H3,(H,14,15);4H,1-3H3/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-methylpropane?
2-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-N-propylacetamide;2-methylpropane has a molecular weight of 281.44 g/mol, XLogP of 4.23, 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;2-methylpropane is sourced from PubChem (CID 142820587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).