1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine

C13H21NO — CID 167200070

IUPAC1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine
SMILESC=CC(/C=C\C=C(/C)OC)N1CCCC1
InChIInChI=1S/C13H21NO/c1-4-13(14-10-5-6-11-14)9-7-8-12(2)15-3/h4,7-9,13H,1,5-6,10-11H2,2-3H3/b9-7-,12-8+
InChIKeyDBTVSGLQVQVEQD-ZUQSVMQASA-N
MW207.32 g/mol
LogP2.74
Rot. Bonds5

About 1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine

1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine (PubChem CID 167200070) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine
PubChem CID167200070
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine
SMILESC=CC(/C=C\C=C(/C)OC)N1CCCC1
InChIInChI=1S/C13H21NO/c1-4-13(14-10-5-6-11-14)9-7-8-12(2)15-3/h4,7-9,13H,1,5-6,10-11H2,2-3H3/b9-7-,12-8+
InChIKeyDBTVSGLQVQVEQD-ZUQSVMQASA-N
XLogP2.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine?
The IUPAC name of 1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine (CID 167200070) is 1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine.
What is the SMILES notation for 1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine?
The canonical SMILES for 1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine is C=CC(/C=C\C=C(/C)OC)N1CCCC1.
What is the InChIKey of 1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine?
The InChIKey is DBTVSGLQVQVEQD-ZUQSVMQASA-N. The full InChI is InChI=1S/C13H21NO/c1-4-13(14-10-5-6-11-14)9-7-8-12(2)15-3/h4,7-9,13H,1,5-6,10-11H2,2-3H3/b9-7-,12-8+.
What are the key properties of 1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine?
1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine has a molecular weight of 207.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,6E)-7-methoxyocta-1,4,6-trien-3-yl]pyrrolidine is sourced from PubChem (CID 167200070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).