3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one

C17H29NO — CID 114190128

IUPAC3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one
SMILESCCC(C)(C(=O)CC#CC(C)(C)C)N1CCCCC1
InChIInChI=1S/C17H29NO/c1-6-17(5,18-13-8-7-9-14-18)15(19)11-10-12-16(2,3)4/h6-9,11,13-14H2,1-5H3
InChIKeyZYCKVXFNIQAWKM-UHFFFAOYSA-N
MW263.42 g/mol
LogP3.65
Rot. Bonds4

About 3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one

3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one (PubChem CID 114190128) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one.

Molecular Properties

Compound Name3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one
PubChem CID114190128
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one
SMILESCCC(C)(C(=O)CC#CC(C)(C)C)N1CCCCC1
InChIInChI=1S/C17H29NO/c1-6-17(5,18-13-8-7-9-14-18)15(19)11-10-12-16(2,3)4/h6-9,11,13-14H2,1-5H3
InChIKeyZYCKVXFNIQAWKM-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one 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 3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one?
The IUPAC name of 3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one (CID 114190128) is 3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one.
What is the SMILES notation for 3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one?
The canonical SMILES for 3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one is CCC(C)(C(=O)CC#CC(C)(C)C)N1CCCCC1.
What is the InChIKey of 3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one?
The InChIKey is ZYCKVXFNIQAWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-6-17(5,18-13-8-7-9-14-18)15(19)11-10-12-16(2,3)4/h6-9,11,13-14H2,1-5H3.
What are the key properties of 3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one?
3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one has a molecular weight of 263.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,8-trimethyl-3-piperidin-1-ylnon-6-yn-4-one is sourced from PubChem (CID 114190128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).