1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine

C12H21NO — CID 90054690

IUPAC1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine
SMILESC=C(C=C(C)C)OCCN1CCCC1
InChIInChI=1S/C12H21NO/c1-11(2)10-12(3)14-9-8-13-6-4-5-7-13/h10H,3-9H2,1-2H3
InChIKeyZZDRHOHSBOYJRO-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.58
Rot. Bonds5

About 1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine

1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine (PubChem CID 90054690) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine
PubChem CID90054690
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine
SMILESC=C(C=C(C)C)OCCN1CCCC1
InChIInChI=1S/C12H21NO/c1-11(2)10-12(3)14-9-8-13-6-4-5-7-13/h10H,3-9H2,1-2H3
InChIKeyZZDRHOHSBOYJRO-UHFFFAOYSA-N
XLogP2.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.58
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-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine?
The IUPAC name of 1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine (CID 90054690) is 1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine?
The canonical SMILES for 1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine is C=C(C=C(C)C)OCCN1CCCC1.
What is the InChIKey of 1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine?
The InChIKey is ZZDRHOHSBOYJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2)10-12(3)14-9-8-13-6-4-5-7-13/h10H,3-9H2,1-2H3.
What are the key properties of 1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine?
1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine has a molecular weight of 195.31 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine is sourced from PubChem (CID 90054690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).