tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate

C18H27NO4 — CID 134918266

IUPACtert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate
SMILESC/C=C/C=C/C(=O)CC(=O)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-5-6-7-10-14(20)13-16(21)15-11-8-9-12-19(15)17(22)23-18(2,3)4/h5-7,10,15H,8-9,11-13H2,1-4H3/b6-5+,10-7+
InChIKeyLHTCKAVCEBNVAZ-WEYXYWBQSA-N
MW321.42 g/mol
LogP3.44
Rot. Bonds5

About tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate

tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate (PubChem CID 134918266) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate
PubChem CID134918266
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate
SMILESC/C=C/C=C/C(=O)CC(=O)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-5-6-7-10-14(20)13-16(21)15-11-8-9-12-19(15)17(22)23-18(2,3)4/h5-7,10,15H,8-9,11-13H2,1-4H3/b6-5+,10-7+
InChIKeyLHTCKAVCEBNVAZ-WEYXYWBQSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate (CID 134918266) is tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate is C/C=C/C=C/C(=O)CC(=O)C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate?
The InChIKey is LHTCKAVCEBNVAZ-WEYXYWBQSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-6-7-10-14(20)13-16(21)15-11-8-9-12-19(15)17(22)23-18(2,3)4/h5-7,10,15H,8-9,11-13H2,1-4H3/b6-5+,10-7+.
What are the key properties of tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate?
tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate is sourced from PubChem (CID 134918266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).