1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine

C13H21N — CID 167083008

IUPAC1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine
SMILESC=C(/C=C\C)C/C=C/C1CCN(C)C1
InChIInChI=1S/C13H21N/c1-4-6-12(2)7-5-8-13-9-10-14(3)11-13/h4-6,8,13H,2,7,9-11H2,1,3H3/b6-4-,8-5+
InChIKeyDBOVGYLZZYMNKS-QXMOYCCXSA-N
MW191.32 g/mol
LogP3.02
Rot. Bonds4

About 1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine

1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine (PubChem CID 167083008) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine.

Molecular Properties

Compound Name1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine
PubChem CID167083008
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine
SMILESC=C(/C=C\C)C/C=C/C1CCN(C)C1
InChIInChI=1S/C13H21N/c1-4-6-12(2)7-5-8-13-9-10-14(3)11-13/h4-6,8,13H,2,7,9-11H2,1,3H3/b6-4-,8-5+
InChIKeyDBOVGYLZZYMNKS-QXMOYCCXSA-N
XLogP3.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine?
The IUPAC name of 1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine (CID 167083008) is 1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine.
What is the SMILES notation for 1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine?
The canonical SMILES for 1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine is C=C(/C=C\C)C/C=C/C1CCN(C)C1.
What is the InChIKey of 1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine?
The InChIKey is DBOVGYLZZYMNKS-QXMOYCCXSA-N. The full InChI is InChI=1S/C13H21N/c1-4-6-12(2)7-5-8-13-9-10-14(3)11-13/h4-6,8,13H,2,7,9-11H2,1,3H3/b6-4-,8-5+.
What are the key properties of 1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine?
1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine has a molecular weight of 191.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1E,5Z)-4-methylidenehepta-1,5-dienyl]pyrrolidine is sourced from PubChem (CID 167083008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).