(Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione

C13H22N2O3 — CID 44604450

IUPAC(Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione
SMILESCN1CCN(C(=O)/C(O)=C/C(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)11(17)9-10(16)12(18)15-7-5-14(4)6-8-15/h9,16H,5-8H2,1-4H3/b10-9-
InChIKeyZLGGUPWPRLJXNI-KTKRTIGZSA-N
MW254.33 g/mol
LogP0.82
Rot. Bonds2

About (Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione

(Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione (PubChem CID 44604450) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione
PubChem CID44604450
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione
SMILESCN1CCN(C(=O)/C(O)=C/C(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)11(17)9-10(16)12(18)15-7-5-14(4)6-8-15/h9,16H,5-8H2,1-4H3/b10-9-
InChIKeyZLGGUPWPRLJXNI-KTKRTIGZSA-N
XLogP0.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione?
The IUPAC name of (Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione (CID 44604450) is (Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione.
What is the SMILES notation for (Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione?
The canonical SMILES for (Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione is CN1CCN(C(=O)/C(O)=C/C(=O)C(C)(C)C)CC1.
What is the InChIKey of (Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione?
The InChIKey is ZLGGUPWPRLJXNI-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)11(17)9-10(16)12(18)15-7-5-14(4)6-8-15/h9,16H,5-8H2,1-4H3/b10-9-.
What are the key properties of (Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione?
(Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione has a molecular weight of 254.33 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-5,5-dimethyl-1-(4-methylpiperazin-1-yl)hex-2-ene-1,4-dione is sourced from PubChem (CID 44604450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).