1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine

C13H21NO — CID 143215511

IUPAC1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine
SMILESC=C/C(C)=C\C=C\OCCN1CCCC1
InChIInChI=1S/C13H21NO/c1-3-13(2)7-6-11-15-12-10-14-8-4-5-9-14/h3,6-7,11H,1,4-5,8-10,12H2,2H3/b11-6+,13-7-
InChIKeyXSAKUTSZCYGKGP-GKLSISBXSA-N
MW207.32 g/mol
LogP2.74
Rot. Bonds6

About 1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine

1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine (PubChem CID 143215511) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine
PubChem CID143215511
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine
SMILESC=C/C(C)=C\C=C\OCCN1CCCC1
InChIInChI=1S/C13H21NO/c1-3-13(2)7-6-11-15-12-10-14-8-4-5-9-14/h3,6-7,11H,1,4-5,8-10,12H2,2H3/b11-6+,13-7-
InChIKeyXSAKUTSZCYGKGP-GKLSISBXSA-N
XLogP2.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine (CID 143215511) is 1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine is C=C/C(C)=C\C=C\OCCN1CCCC1.
What is the InChIKey of 1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine?
The InChIKey is XSAKUTSZCYGKGP-GKLSISBXSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-13(2)7-6-11-15-12-10-14-8-4-5-9-14/h3,6-7,11H,1,4-5,8-10,12H2,2H3/b11-6+,13-7-.
What are the key properties of 1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine?
1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine has a molecular weight of 207.32 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1E,3Z)-4-methylhexa-1,3,5-trienoxy]ethyl]pyrrolidine is sourced from PubChem (CID 143215511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).