3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine

C12H19NO — CID 177223338

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine
SMILESC=C/C(=C\C=C/C)OC1CCN(C)C1
InChIInChI=1S/C12H19NO/c1-4-6-7-11(5-2)14-12-8-9-13(3)10-12/h4-7,12H,2,8-10H2,1,3H3/b6-4-,11-7+
InChIKeyHMZMGVSUQZZVIO-WXVRQDIQSA-N
MW193.29 g/mol
LogP2.35
Rot. Bonds4

About 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine

3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine (PubChem CID 177223338) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine
PubChem CID177223338
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine
SMILESC=C/C(=C\C=C/C)OC1CCN(C)C1
InChIInChI=1S/C12H19NO/c1-4-6-7-11(5-2)14-12-8-9-13(3)10-12/h4-7,12H,2,8-10H2,1,3H3/b6-4-,11-7+
InChIKeyHMZMGVSUQZZVIO-WXVRQDIQSA-N
XLogP2.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
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 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine (CID 177223338) is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine is C=C/C(=C\C=C/C)OC1CCN(C)C1.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine?
The InChIKey is HMZMGVSUQZZVIO-WXVRQDIQSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-6-7-11(5-2)14-12-8-9-13(3)10-12/h4-7,12H,2,8-10H2,1,3H3/b6-4-,11-7+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine?
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine has a molecular weight of 193.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine is sourced from PubChem (CID 177223338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).