1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine

C11H17N — CID 142422623

IUPAC1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
SMILESC=C/C=C\C(=C)N1CCC(C)C1
InChIInChI=1S/C11H17N/c1-4-5-6-11(3)12-8-7-10(2)9-12/h4-6,10H,1,3,7-9H2,2H3/b6-5-
InChIKeyFWTKUIQXHTWGJH-WAYWQWQTSA-N
MW163.26 g/mol
LogP2.58
Rot. Bonds3

About 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine

1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine (PubChem CID 142422623) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
PubChem CID142422623
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
SMILESC=C/C=C\C(=C)N1CCC(C)C1
InChIInChI=1S/C11H17N/c1-4-5-6-11(3)12-8-7-10(2)9-12/h4-6,10H,1,3,7-9H2,2H3/b6-5-
InChIKeyFWTKUIQXHTWGJH-WAYWQWQTSA-N
XLogP2.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.58
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 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?
The IUPAC name of 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine (CID 142422623) is 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine.
What is the SMILES notation for 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?
The canonical SMILES for 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine is C=C/C=C\C(=C)N1CCC(C)C1.
What is the InChIKey of 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?
The InChIKey is FWTKUIQXHTWGJH-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H17N/c1-4-5-6-11(3)12-8-7-10(2)9-12/h4-6,10H,1,3,7-9H2,2H3/b6-5-.
What are the key properties of 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?
1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine has a molecular weight of 163.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine is sourced from PubChem (CID 142422623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).