ethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one

C20H36N2O2 — CID 163264423

IUPACethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one
SMILESCC.CCC/C=C\C=C(/C)C(=O)N1CCN(C(=O)C(C)C)CC1C
InChIInChI=1S/C18H30N2O2.C2H6/c1-6-7-8-9-10-15(4)18(22)20-12-11-19(13-16(20)5)17(21)14(2)3;1-2/h8-10,14,16H,6-7,11-13H2,1-5H3;1-2H3/b9-8-,15-10+;
InChIKeyBCRKXBGTCRJJEU-UZVSKMOGSA-N
MW336.52 g/mol
LogP4.03
Rot. Bonds5

About ethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one

ethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one (PubChem CID 163264423) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is ethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one.

Molecular Properties

Compound Nameethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one
PubChem CID163264423
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC Nameethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one
SMILESCC.CCC/C=C\C=C(/C)C(=O)N1CCN(C(=O)C(C)C)CC1C
InChIInChI=1S/C18H30N2O2.C2H6/c1-6-7-8-9-10-15(4)18(22)20-12-11-19(13-16(20)5)17(21)14(2)3;1-2/h8-10,14,16H,6-7,11-13H2,1-5H3;1-2H3/b9-8-,15-10+;
InChIKeyBCRKXBGTCRJJEU-UZVSKMOGSA-N
XLogP4.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one?
The IUPAC name of ethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one (CID 163264423) is ethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one.
What is the SMILES notation for ethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one?
The canonical SMILES for ethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one is CC.CCC/C=C\C=C(/C)C(=O)N1CCN(C(=O)C(C)C)CC1C.
What is the InChIKey of ethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one?
The InChIKey is BCRKXBGTCRJJEU-UZVSKMOGSA-N. The full InChI is InChI=1S/C18H30N2O2.C2H6/c1-6-7-8-9-10-15(4)18(22)20-12-11-19(13-16(20)5)17(21)14(2)3;1-2/h8-10,14,16H,6-7,11-13H2,1-5H3;1-2H3/b9-8-,15-10+;.
What are the key properties of ethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one?
ethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one has a molecular weight of 336.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-2-methyl-1-[2-methyl-4-(2-methylpropanoyl)piperazin-1-yl]octa-2,4-dien-1-one is sourced from PubChem (CID 163264423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).