2-methyl-2-piperazin-1-ylhept-6-en-3-one

C12H22N2O — CID 116599139

IUPAC2-methyl-2-piperazin-1-ylhept-6-en-3-one
SMILESC=CCCC(=O)C(C)(C)N1CCNCC1
InChIInChI=1S/C12H22N2O/c1-4-5-6-11(15)12(2,3)14-9-7-13-8-10-14/h4,13H,1,5-10H2,2-3H3
InChIKeyOZSQFWCWRFJCRQ-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.21
Rot. Bonds5

About 2-methyl-2-piperazin-1-ylhept-6-en-3-one

2-methyl-2-piperazin-1-ylhept-6-en-3-one (PubChem CID 116599139) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-methyl-2-piperazin-1-ylhept-6-en-3-one.

Molecular Properties

Compound Name2-methyl-2-piperazin-1-ylhept-6-en-3-one
PubChem CID116599139
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name2-methyl-2-piperazin-1-ylhept-6-en-3-one
SMILESC=CCCC(=O)C(C)(C)N1CCNCC1
InChIInChI=1S/C12H22N2O/c1-4-5-6-11(15)12(2,3)14-9-7-13-8-10-14/h4,13H,1,5-10H2,2-3H3
InChIKeyOZSQFWCWRFJCRQ-UHFFFAOYSA-N
XLogP1.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-piperazin-1-ylhept-6-en-3-one?
The IUPAC name of 2-methyl-2-piperazin-1-ylhept-6-en-3-one (CID 116599139) is 2-methyl-2-piperazin-1-ylhept-6-en-3-one.
What is the SMILES notation for 2-methyl-2-piperazin-1-ylhept-6-en-3-one?
The canonical SMILES for 2-methyl-2-piperazin-1-ylhept-6-en-3-one is C=CCCC(=O)C(C)(C)N1CCNCC1.
What is the InChIKey of 2-methyl-2-piperazin-1-ylhept-6-en-3-one?
The InChIKey is OZSQFWCWRFJCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-5-6-11(15)12(2,3)14-9-7-13-8-10-14/h4,13H,1,5-10H2,2-3H3.
What are the key properties of 2-methyl-2-piperazin-1-ylhept-6-en-3-one?
2-methyl-2-piperazin-1-ylhept-6-en-3-one has a molecular weight of 210.32 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-piperazin-1-ylhept-6-en-3-one is sourced from PubChem (CID 116599139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).