1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one

C14H21NO — CID 143378328

IUPAC1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one
SMILESC=C/C(C)=C\C=C(/C)CN1CCC(=O)CC1
InChIInChI=1S/C14H21NO/c1-4-12(2)5-6-13(3)11-15-9-7-14(16)8-10-15/h4-6H,1,7-11H2,2-3H3/b12-5-,13-6+
InChIKeyMDWQJGHOEJWBMA-UWRPRBHNSA-N
MW219.33 g/mol
LogP2.73
Rot. Bonds4

About 1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one

1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one (PubChem CID 143378328) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one
PubChem CID143378328
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one
SMILESC=C/C(C)=C\C=C(/C)CN1CCC(=O)CC1
InChIInChI=1S/C14H21NO/c1-4-12(2)5-6-13(3)11-15-9-7-14(16)8-10-15/h4-6H,1,7-11H2,2-3H3/b12-5-,13-6+
InChIKeyMDWQJGHOEJWBMA-UWRPRBHNSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one?
The IUPAC name of 1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one (CID 143378328) is 1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one.
What is the SMILES notation for 1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one?
The canonical SMILES for 1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one is C=C/C(C)=C\C=C(/C)CN1CCC(=O)CC1.
What is the InChIKey of 1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one?
The InChIKey is MDWQJGHOEJWBMA-UWRPRBHNSA-N. The full InChI is InChI=1S/C14H21NO/c1-4-12(2)5-6-13(3)11-15-9-7-14(16)8-10-15/h4-6H,1,7-11H2,2-3H3/b12-5-,13-6+.
What are the key properties of 1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one?
1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one has a molecular weight of 219.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-one is sourced from PubChem (CID 143378328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).