3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine

C12H21NO2 — CID 123442963

IUPAC3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine
SMILESC=C(C=CC)OCCN1CCC(OC)C1
InChIInChI=1S/C12H21NO2/c1-4-5-11(2)15-9-8-13-7-6-12(10-13)14-3/h4-5,12H,2,6-10H2,1,3H3
InChIKeyULOVCICUVUWVMG-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.81
Rot. Bonds6

About 3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine

3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine (PubChem CID 123442963) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine.

Molecular Properties

Compound Name3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine
PubChem CID123442963
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Name3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine
SMILESC=C(C=CC)OCCN1CCC(OC)C1
InChIInChI=1S/C12H21NO2/c1-4-5-11(2)15-9-8-13-7-6-12(10-13)14-3/h4-5,12H,2,6-10H2,1,3H3
InChIKeyULOVCICUVUWVMG-UHFFFAOYSA-N
XLogP1.81
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine?
The IUPAC name of 3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine (CID 123442963) is 3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine.
What is the SMILES notation for 3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine?
The canonical SMILES for 3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine is C=C(C=CC)OCCN1CCC(OC)C1.
What is the InChIKey of 3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine?
The InChIKey is ULOVCICUVUWVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-5-11(2)15-9-8-13-7-6-12(10-13)14-3/h4-5,12H,2,6-10H2,1,3H3.
What are the key properties of 3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine?
3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine has a molecular weight of 211.31 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine is sourced from PubChem (CID 123442963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).