(3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione

C14H22N4O4 — CID 10924947

IUPAC(3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCCC(C(C)=O)C(=O)N1C(=O)N(C)[C@@]2(C)N(C)C(=O)N[C@@]12C
InChIInChI=1S/C14H22N4O4/c1-7-9(8(2)19)10(20)18-12(22)17(6)14(4)13(18,3)15-11(21)16(14)5/h9H,7H2,1-6H3,(H,15,21)/t9?,13-,14+/m0/s1
InChIKeyNMDZCZVMCRPXKQ-VOPCEASESA-N
MW310.35 g/mol
LogP0.58
Rot. Bonds3

About (3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione

(3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 10924947) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name(3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID10924947
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name(3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCCC(C(C)=O)C(=O)N1C(=O)N(C)[C@@]2(C)N(C)C(=O)N[C@@]12C
InChIInChI=1S/C14H22N4O4/c1-7-9(8(2)19)10(20)18-12(22)17(6)14(4)13(18,3)15-11(21)16(14)5/h9H,7H2,1-6H3,(H,15,21)/t9?,13-,14+/m0/s1
InChIKeyNMDZCZVMCRPXKQ-VOPCEASESA-N
XLogP0.58
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione
CID 10663904
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
(3aS,6aR)-3-acetyl-4-(2,2-dimethylpropanoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione
CID 10734773
ethanol;2-ethyl-3-oxobutanoic acid
CID 87682389
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441
bis(2-ethyl-3-oxobutanoate);bis(propan-2-ol);zirconium(2+)
CID 87072394
bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
CID 18401978
5,6,6-trimethyl-N-(2-methylpropyl)-3-oxo-1,2,4,7-tetrazabicyclo[3.2.0]heptane-2-carboxamide
CID 54303345
2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid
CID 54221869
(2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
CID 102428225
bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
CID 87420710
bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
CID 87088599

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of (3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione (CID 10924947) is (3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for (3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for (3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione is CCC(C(C)=O)C(=O)N1C(=O)N(C)[C@@]2(C)N(C)C(=O)N[C@@]12C.
What is the InChIKey of (3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is NMDZCZVMCRPXKQ-VOPCEASESA-N. The full InChI is InChI=1S/C14H22N4O4/c1-7-9(8(2)19)10(20)18-12(22)17(6)14(4)13(18,3)15-11(21)16(14)5/h9H,7H2,1-6H3,(H,15,21)/t9?,13-,14+/m0/s1.
What are the key properties of (3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione?
(3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 310.35 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 10924947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).