1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one

C13H23NO — CID 150879705

IUPAC1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CCC(C)(C)N(C)C1(C)C
InChIInChI=1S/C13H23NO/c1-7-11(15)10-8-9-12(2,3)14(6)13(10,4)5/h7,10H,1,8-9H2,2-6H3
InChIKeyKVTIRGIHWSMMOI-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.64
Rot. Bonds2

About 1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one

1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one (PubChem CID 150879705) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one
PubChem CID150879705
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CCC(C)(C)N(C)C1(C)C
InChIInChI=1S/C13H23NO/c1-7-11(15)10-8-9-12(2,3)14(6)13(10,4)5/h7,10H,1,8-9H2,2-6H3
InChIKeyKVTIRGIHWSMMOI-UHFFFAOYSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one (CID 150879705) is 1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one is C=CC(=O)C1CCC(C)(C)N(C)C1(C)C.
What is the InChIKey of 1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one?
The InChIKey is KVTIRGIHWSMMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-7-11(15)10-8-9-12(2,3)14(6)13(10,4)5/h7,10H,1,8-9H2,2-6H3.
What are the key properties of 1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one?
1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2,6,6-pentamethylpiperidin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 150879705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).