3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one

C20H34N2O — CID 54417563

IUPAC3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)N1CCN(C)CC1
InChIInChI=1S/C20H34N2O/c1-17(2)8-6-9-18(3)10-7-11-19(4)16-20(23)22-14-12-21(5)13-15-22/h8,10,16H,6-7,9,11-15H2,1-5H3
InChIKeyVYMSLKXCOZQJEH-UHFFFAOYSA-N
MW318.51 g/mol
LogP4.18
Rot. Bonds7

About 3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one

3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one (PubChem CID 54417563) has the molecular formula C20H34N2O and a molecular weight of 318.51 g/mol. Its IUPAC name is 3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one.

Molecular Properties

Compound Name3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one
PubChem CID54417563
Molecular FormulaC20H34N2O
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC Name3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)N1CCN(C)CC1
InChIInChI=1S/C20H34N2O/c1-17(2)8-6-9-18(3)10-7-11-19(4)16-20(23)22-14-12-21(5)13-15-22/h8,10,16H,6-7,9,11-15H2,1-5H3
InChIKeyVYMSLKXCOZQJEH-UHFFFAOYSA-N
XLogP4.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one?
The IUPAC name of 3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one (CID 54417563) is 3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one.
What is the SMILES notation for 3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one?
The canonical SMILES for 3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one is CC(C)=CCCC(C)=CCCC(C)=CC(=O)N1CCN(C)CC1.
What is the InChIKey of 3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one?
The InChIKey is VYMSLKXCOZQJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O/c1-17(2)8-6-9-18(3)10-7-11-19(4)16-20(23)22-14-12-21(5)13-15-22/h8,10,16H,6-7,9,11-15H2,1-5H3.
What are the key properties of 3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one?
3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one has a molecular weight of 318.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyl-1-(4-methylpiperazin-1-yl)dodeca-2,6,10-trien-1-one is sourced from PubChem (CID 54417563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).