1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine

C11H19NO — CID 123762840

IUPAC1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine
SMILESC=C(C)C(=C)OCCN1CCCC1
InChIInChI=1S/C11H19NO/c1-10(2)11(3)13-9-8-12-6-4-5-7-12/h1,3-9H2,2H3
InChIKeyOGCARBLPXOQJLZ-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.19
Rot. Bonds5

About 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine

1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine (PubChem CID 123762840) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine
PubChem CID123762840
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine
SMILESC=C(C)C(=C)OCCN1CCCC1
InChIInChI=1S/C11H19NO/c1-10(2)11(3)13-9-8-12-6-4-5-7-12/h1,3-9H2,2H3
InChIKeyOGCARBLPXOQJLZ-UHFFFAOYSA-N
XLogP2.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.19
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 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine?
The IUPAC name of 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine (CID 123762840) is 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine?
The canonical SMILES for 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine is C=C(C)C(=C)OCCN1CCCC1.
What is the InChIKey of 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine?
The InChIKey is OGCARBLPXOQJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-10(2)11(3)13-9-8-12-6-4-5-7-12/h1,3-9H2,2H3.
What are the key properties of 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine?
1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine has a molecular weight of 181.28 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]pyrrolidine is sourced from PubChem (CID 123762840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).