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

C12H19NO2 — CID 143419000

IUPAC[(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate
SMILESC=C/C(=C\C(=C/C)OC=O)C(C)N(C)C
InChIInChI=1S/C12H19NO2/c1-6-11(10(3)13(4)5)8-12(7-2)15-9-14/h6-10H,1H2,2-5H3/b11-8+,12-7+
InChIKeyRHPMAIIWYSTAGZ-NFLJZBCPSA-N
MW209.29 g/mol
LogP2.13
Rot. Bonds6

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

[(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate (PubChem CID 143419000) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate.

Molecular Properties

Compound Name[(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate
PubChem CID143419000
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name[(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate
SMILESC=C/C(=C\C(=C/C)OC=O)C(C)N(C)C
InChIInChI=1S/C12H19NO2/c1-6-11(10(3)13(4)5)8-12(7-2)15-9-14/h6-10H,1H2,2-5H3/b11-8+,12-7+
InChIKeyRHPMAIIWYSTAGZ-NFLJZBCPSA-N
XLogP2.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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?
The IUPAC name of [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate (CID 143419000) is [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate.
What is the SMILES notation for [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate?
The canonical SMILES for [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate is C=C/C(=C\C(=C/C)OC=O)C(C)N(C)C.
What is the InChIKey of [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate?
The InChIKey is RHPMAIIWYSTAGZ-NFLJZBCPSA-N. The full InChI is InChI=1S/C12H19NO2/c1-6-11(10(3)13(4)5)8-12(7-2)15-9-14/h6-10H,1H2,2-5H3/b11-8+,12-7+.
What are the key properties of [(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate?
[(2E,4E)-5-[1-(dimethylamino)ethyl]hepta-2,4,6-trien-3-yl] formate has a molecular weight of 209.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 143419000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).