3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one

C20H30N2O2 — CID 648648

IUPAC3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(N2CCN(C3=CC(=O)CC(C)(C)C3)CC2)C1
InChIInChI=1S/C20H30N2O2/c1-19(2)11-15(9-17(23)13-19)21-5-7-22(8-6-21)16-10-18(24)14-20(3,4)12-16/h9-10H,5-8,11-14H2,1-4H3
InChIKeyUBEOVSSSYNJKOA-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.15
Rot. Bonds2

About 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one

3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 648648) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID648648
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(N2CCN(C3=CC(=O)CC(C)(C)C3)CC2)C1
InChIInChI=1S/C20H30N2O2/c1-19(2)11-15(9-17(23)13-19)21-5-7-22(8-6-21)16-10-18(24)14-20(3,4)12-16/h9-10H,5-8,11-14H2,1-4H3
InChIKeyUBEOVSSSYNJKOA-UHFFFAOYSA-N
XLogP3.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one (CID 648648) is 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(N2CCN(C3=CC(=O)CC(C)(C)C3)CC2)C1.
What is the InChIKey of 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is UBEOVSSSYNJKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-19(2)11-15(9-17(23)13-19)21-5-7-22(8-6-21)16-10-18(24)14-20(3,4)12-16/h9-10H,5-8,11-14H2,1-4H3.
What are the key properties of 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 330.47 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 648648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).