2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine

C13H25N — CID 146324329

IUPAC2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine
SMILESCCCC(C)(C)/C=C/C1CCCN1C
InChIInChI=1S/C13H25N/c1-5-9-13(2,3)10-8-12-7-6-11-14(12)4/h8,10,12H,5-7,9,11H2,1-4H3/b10-8+
InChIKeyOTYSLNYMCGBLOG-CSKARUKUSA-N
MW195.35 g/mol
LogP3.46
Rot. Bonds4

About 2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine

2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine (PubChem CID 146324329) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine
PubChem CID146324329
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine
SMILESCCCC(C)(C)/C=C/C1CCCN1C
InChIInChI=1S/C13H25N/c1-5-9-13(2,3)10-8-12-7-6-11-14(12)4/h8,10,12H,5-7,9,11H2,1-4H3/b10-8+
InChIKeyOTYSLNYMCGBLOG-CSKARUKUSA-N
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine?
The IUPAC name of 2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine (CID 146324329) is 2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine.
What is the SMILES notation for 2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine?
The canonical SMILES for 2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine is CCCC(C)(C)/C=C/C1CCCN1C.
What is the InChIKey of 2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine?
The InChIKey is OTYSLNYMCGBLOG-CSKARUKUSA-N. The full InChI is InChI=1S/C13H25N/c1-5-9-13(2,3)10-8-12-7-6-11-14(12)4/h8,10,12H,5-7,9,11H2,1-4H3/b10-8+.
What are the key properties of 2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine?
2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine has a molecular weight of 195.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,3-dimethylhex-1-enyl]-1-methylpyrrolidine is sourced from PubChem (CID 146324329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).