2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine

C12H19N — CID 89042044

IUPAC2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine
SMILESC=C/C=C\C(=C/C)C1CCCN1C
InChIInChI=1S/C12H19N/c1-4-6-8-11(5-2)12-9-7-10-13(12)3/h4-6,8,12H,1,7,9-10H2,2-3H3/b8-6-,11-5+
InChIKeyADUKVOQDKXDWRD-QHPKLMRPSA-N
MW177.29 g/mol
LogP2.77
Rot. Bonds3

About 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine

2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine (PubChem CID 89042044) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine.

Molecular Properties

Compound Name2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine
PubChem CID89042044
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine
SMILESC=C/C=C\C(=C/C)C1CCCN1C
InChIInChI=1S/C12H19N/c1-4-6-8-11(5-2)12-9-7-10-13(12)3/h4-6,8,12H,1,7,9-10H2,2-3H3/b8-6-,11-5+
InChIKeyADUKVOQDKXDWRD-QHPKLMRPSA-N
XLogP2.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine?
The IUPAC name of 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine (CID 89042044) is 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine.
What is the SMILES notation for 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine?
The canonical SMILES for 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine is C=C/C=C\C(=C/C)C1CCCN1C.
What is the InChIKey of 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine?
The InChIKey is ADUKVOQDKXDWRD-QHPKLMRPSA-N. The full InChI is InChI=1S/C12H19N/c1-4-6-8-11(5-2)12-9-7-10-13(12)3/h4-6,8,12H,1,7,9-10H2,2-3H3/b8-6-,11-5+.
What are the key properties of 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine?
2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine has a molecular weight of 177.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine is sourced from PubChem (CID 89042044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).