[(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine

C16H30N2O2 — CID 143418999

IUPAC[(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine
SMILESC=C/C(=C\C(=C/C)OC=O)C(C)N(C)C.CCN(C)C
InChIInChI=1S/C12H19NO2.C4H11N/c1-6-11(10(3)13(4)5)8-12(7-2)15-9-14;1-4-5(2)3/h6-10H,1H2,2-5H3;4H2,1-3H3/b11-8+,12-7+;
InChIKeyPCGPHCVRNDUSCM-OTLGFFKHSA-N
MW282.43 g/mol
LogP2.69
Rot. Bonds7

About [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine

[(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine (PubChem CID 143418999) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine.

Molecular Properties

Compound Name[(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine
PubChem CID143418999
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name[(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine
SMILESC=C/C(=C\C(=C/C)OC=O)C(C)N(C)C.CCN(C)C
InChIInChI=1S/C12H19NO2.C4H11N/c1-6-11(10(3)13(4)5)8-12(7-2)15-9-14;1-4-5(2)3/h6-10H,1H2,2-5H3;4H2,1-3H3/b11-8+,12-7+;
InChIKeyPCGPHCVRNDUSCM-OTLGFFKHSA-N
XLogP2.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine?
The IUPAC name of [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine (CID 143418999) is [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine.
What is the SMILES notation for [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine?
The canonical SMILES for [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine is C=C/C(=C\C(=C/C)OC=O)C(C)N(C)C.CCN(C)C.
What is the InChIKey of [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine?
The InChIKey is PCGPHCVRNDUSCM-OTLGFFKHSA-N. The full InChI is InChI=1S/C12H19NO2.C4H11N/c1-6-11(10(3)13(4)5)8-12(7-2)15-9-14;1-4-5(2)3/h6-10H,1H2,2-5H3;4H2,1-3H3/b11-8+,12-7+;.
What are the key properties of [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine?
[(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine has a molecular weight of 282.43 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate;N,N-dimethylethanamine is sourced from PubChem (CID 143418999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).