1-heptan-3-ylpiperidin-4-one

C12H23NO — CID 22937465

IUPAC1-heptan-3-ylpiperidin-4-one
SMILESCCCCC(CC)N1CCC(=O)CC1
InChIInChI=1S/C12H23NO/c1-3-5-6-11(4-2)13-9-7-12(14)8-10-13/h11H,3-10H2,1-2H3
InChIKeyIPWDNXFTFRUGKK-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.62
Rot. Bonds5

About 1-heptan-3-ylpiperidin-4-one

1-heptan-3-ylpiperidin-4-one (PubChem CID 22937465) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-heptan-3-ylpiperidin-4-one.

Molecular Properties

Compound Name1-heptan-3-ylpiperidin-4-one
PubChem CID22937465
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-heptan-3-ylpiperidin-4-one
SMILESCCCCC(CC)N1CCC(=O)CC1
InChIInChI=1S/C12H23NO/c1-3-5-6-11(4-2)13-9-7-12(14)8-10-13/h11H,3-10H2,1-2H3
InChIKeyIPWDNXFTFRUGKK-UHFFFAOYSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-heptan-3-ylpiperidin-4-one?
The IUPAC name of 1-heptan-3-ylpiperidin-4-one (CID 22937465) is 1-heptan-3-ylpiperidin-4-one.
What is the SMILES notation for 1-heptan-3-ylpiperidin-4-one?
The canonical SMILES for 1-heptan-3-ylpiperidin-4-one is CCCCC(CC)N1CCC(=O)CC1.
What is the InChIKey of 1-heptan-3-ylpiperidin-4-one?
The InChIKey is IPWDNXFTFRUGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-5-6-11(4-2)13-9-7-12(14)8-10-13/h11H,3-10H2,1-2H3.
What are the key properties of 1-heptan-3-ylpiperidin-4-one?
1-heptan-3-ylpiperidin-4-one has a molecular weight of 197.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-3-ylpiperidin-4-one is sourced from PubChem (CID 22937465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).