1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one

C12H19NO2 — CID 103878867

IUPAC1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCCC(C)(O)C1
InChIInChI=1S/C12H19NO2/c1-3-4-5-7-11(14)13-9-6-8-12(2,15)10-13/h3-5,7,15H,6,8-10H2,1-2H3
InChIKeyMKXXASVELREHPN-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.49
Rot. Bonds2

About 1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one

1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one (PubChem CID 103878867) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one
PubChem CID103878867
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCCC(C)(O)C1
InChIInChI=1S/C12H19NO2/c1-3-4-5-7-11(14)13-9-6-8-12(2,15)10-13/h3-5,7,15H,6,8-10H2,1-2H3
InChIKeyMKXXASVELREHPN-UHFFFAOYSA-N
XLogP1.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one?
The IUPAC name of 1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one (CID 103878867) is 1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for 1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one?
The canonical SMILES for 1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one is CC=CC=CC(=O)N1CCCC(C)(O)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one?
The InChIKey is MKXXASVELREHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-4-5-7-11(14)13-9-6-8-12(2,15)10-13/h3-5,7,15H,6,8-10H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one?
1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one has a molecular weight of 209.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 103878867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).