1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine

C13H25NO — CID 21060156

IUPAC1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine
SMILESCOC1CCCN(C/C=C/C(C)(C)C)C1
InChIInChI=1S/C13H25NO/c1-13(2,3)8-6-10-14-9-5-7-12(11-14)15-4/h6,8,12H,5,7,9-11H2,1-4H3/b8-6+
InChIKeyILWMHTXTUJMBNL-SOFGYWHQSA-N
MW211.35 g/mol
LogP2.70
Rot. Bonds3

About 1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine

1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine (PubChem CID 21060156) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine.

Molecular Properties

Compound Name1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine
PubChem CID21060156
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine
SMILESCOC1CCCN(C/C=C/C(C)(C)C)C1
InChIInChI=1S/C13H25NO/c1-13(2,3)8-6-10-14-9-5-7-12(11-14)15-4/h6,8,12H,5,7,9-11H2,1-4H3/b8-6+
InChIKeyILWMHTXTUJMBNL-SOFGYWHQSA-N
XLogP2.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine?
The IUPAC name of 1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine (CID 21060156) is 1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine.
What is the SMILES notation for 1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine?
The canonical SMILES for 1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine is COC1CCCN(C/C=C/C(C)(C)C)C1.
What is the InChIKey of 1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine?
The InChIKey is ILWMHTXTUJMBNL-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H25NO/c1-13(2,3)8-6-10-14-9-5-7-12(11-14)15-4/h6,8,12H,5,7,9-11H2,1-4H3/b8-6+.
What are the key properties of 1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine?
1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine has a molecular weight of 211.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4,4-dimethylpent-2-enyl]-3-methoxypiperidine is sourced from PubChem (CID 21060156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).