1-(3-methylpiperidin-3-yl)heptan-1-one

C13H25NO — CID 116569464

IUPAC1-(3-methylpiperidin-3-yl)heptan-1-one
SMILESCCCCCCC(=O)C1(C)CCCNC1
InChIInChI=1S/C13H25NO/c1-3-4-5-6-8-12(15)13(2)9-7-10-14-11-13/h14H,3-11H2,1-2H3
InChIKeyIFIYFDHECPXVNU-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.92
Rot. Bonds6

About 1-(3-methylpiperidin-3-yl)heptan-1-one

1-(3-methylpiperidin-3-yl)heptan-1-one (PubChem CID 116569464) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-(3-methylpiperidin-3-yl)heptan-1-one.

Molecular Properties

Compound Name1-(3-methylpiperidin-3-yl)heptan-1-one
PubChem CID116569464
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-(3-methylpiperidin-3-yl)heptan-1-one
SMILESCCCCCCC(=O)C1(C)CCCNC1
InChIInChI=1S/C13H25NO/c1-3-4-5-6-8-12(15)13(2)9-7-10-14-11-13/h14H,3-11H2,1-2H3
InChIKeyIFIYFDHECPXVNU-UHFFFAOYSA-N
XLogP2.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-3-yl)heptan-1-one?
The IUPAC name of 1-(3-methylpiperidin-3-yl)heptan-1-one (CID 116569464) is 1-(3-methylpiperidin-3-yl)heptan-1-one.
What is the SMILES notation for 1-(3-methylpiperidin-3-yl)heptan-1-one?
The canonical SMILES for 1-(3-methylpiperidin-3-yl)heptan-1-one is CCCCCCC(=O)C1(C)CCCNC1.
What is the InChIKey of 1-(3-methylpiperidin-3-yl)heptan-1-one?
The InChIKey is IFIYFDHECPXVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-3-4-5-6-8-12(15)13(2)9-7-10-14-11-13/h14H,3-11H2,1-2H3.
What are the key properties of 1-(3-methylpiperidin-3-yl)heptan-1-one?
1-(3-methylpiperidin-3-yl)heptan-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-3-yl)heptan-1-one is sourced from PubChem (CID 116569464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).