2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine

C15H25NO2 — CID 90443583

IUPAC2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine
SMILESC=C/C=C(\C=C)C(OCC)C(=C)OCCN(C)C
InChIInChI=1S/C15H25NO2/c1-7-10-14(8-2)15(17-9-3)13(4)18-12-11-16(5)6/h7-8,10,15H,1-2,4,9,11-12H2,3,5-6H3/b14-10+
InChIKeyVGHVJSGQVHDNIU-GXDHUFHOSA-N
MW251.37 g/mol
LogP2.78
Rot. Bonds10

About 2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine

2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine (PubChem CID 90443583) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine
PubChem CID90443583
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine
SMILESC=C/C=C(\C=C)C(OCC)C(=C)OCCN(C)C
InChIInChI=1S/C15H25NO2/c1-7-10-14(8-2)15(17-9-3)13(4)18-12-11-16(5)6/h7-8,10,15H,1-2,4,9,11-12H2,3,5-6H3/b14-10+
InChIKeyVGHVJSGQVHDNIU-GXDHUFHOSA-N
XLogP2.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
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 2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine (CID 90443583) is 2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine is C=C/C=C(\C=C)C(OCC)C(=C)OCCN(C)C.
What is the InChIKey of 2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine?
The InChIKey is VGHVJSGQVHDNIU-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H25NO2/c1-7-10-14(8-2)15(17-9-3)13(4)18-12-11-16(5)6/h7-8,10,15H,1-2,4,9,11-12H2,3,5-6H3/b14-10+.
What are the key properties of 2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine?
2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine has a molecular weight of 251.37 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-ethenyl-3-ethoxyhepta-1,4,6-trien-2-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 90443583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).