5-methylidene-1-piperidin-4-ylheptan-3-one

C13H23NO — CID 116563526

IUPAC5-methylidene-1-piperidin-4-ylheptan-3-one
SMILESC=C(CC)CC(=O)CCC1CCNCC1
InChIInChI=1S/C13H23NO/c1-3-11(2)10-13(15)5-4-12-6-8-14-9-7-12/h12,14H,2-10H2,1H3
InChIKeyPXUXJVFNPVPWHS-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.69
Rot. Bonds6

About 5-methylidene-1-piperidin-4-ylheptan-3-one

5-methylidene-1-piperidin-4-ylheptan-3-one (PubChem CID 116563526) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 5-methylidene-1-piperidin-4-ylheptan-3-one.

Molecular Properties

Compound Name5-methylidene-1-piperidin-4-ylheptan-3-one
PubChem CID116563526
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name5-methylidene-1-piperidin-4-ylheptan-3-one
SMILESC=C(CC)CC(=O)CCC1CCNCC1
InChIInChI=1S/C13H23NO/c1-3-11(2)10-13(15)5-4-12-6-8-14-9-7-12/h12,14H,2-10H2,1H3
InChIKeyPXUXJVFNPVPWHS-UHFFFAOYSA-N
XLogP2.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1-(piperidin-4-yl)prop-2-en-1-one
CID 116547599
1-Piperidin-4-ylhexan-1-one
CID 20735216
1-Piperidin-4-ylpent-4-en-1-one
CID 20735218
3-Methyl-1-piperidin-4-ylbut-3-en-1-one
CID 20735305
2-Methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one;hydrochloride
CID 22620151
2-Methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one
CID 22620152
4-Methyl-1-piperidin-3-ylpentan-2-one
CID 58333620
2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one
CID 67498470
2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride
CID 67499229
3-Oct-1-en-4-ylpiperidin-4-one
CID 69353919
1-Piperidin-4-yloctan-3-one
CID 69568686
3,5-Bis(prop-2-enyl)piperidin-4-one
CID 69778478

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1-piperidin-4-ylheptan-3-one?
The IUPAC name of 5-methylidene-1-piperidin-4-ylheptan-3-one (CID 116563526) is 5-methylidene-1-piperidin-4-ylheptan-3-one.
What is the SMILES notation for 5-methylidene-1-piperidin-4-ylheptan-3-one?
The canonical SMILES for 5-methylidene-1-piperidin-4-ylheptan-3-one is C=C(CC)CC(=O)CCC1CCNCC1.
What is the InChIKey of 5-methylidene-1-piperidin-4-ylheptan-3-one?
The InChIKey is PXUXJVFNPVPWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-3-11(2)10-13(15)5-4-12-6-8-14-9-7-12/h12,14H,2-10H2,1H3.
What are the key properties of 5-methylidene-1-piperidin-4-ylheptan-3-one?
5-methylidene-1-piperidin-4-ylheptan-3-one has a molecular weight of 209.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1-piperidin-4-ylheptan-3-one is sourced from PubChem (CID 116563526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).