4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione

C22H44N2O5 — CID 161449311

IUPAC4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione
SMILESCC(=O)C(C)CN(C)C.CC(=O)CC(C)=O.CCC(C)C(C)=O.CNCC(C)=O
InChIInChI=1S/C7H15NO.C6H12O.C5H8O2.C4H9NO/c1-6(7(2)9)5-8(3)4;1-4-5(2)6(3)7;1-4(6)3-5(2)7;1-4(6)3-5-2/h6H,5H2,1-4H3;5H,4H2,1-3H3;3H2,1-2H3;5H,3H2,1-2H3
InChIKeyWAHTVPPWYTYQAQ-UHFFFAOYSA-N
MW416.60 g/mol
LogP2.74
Rot. Bonds9

About 4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione

4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione (PubChem CID 161449311) has the molecular formula C22H44N2O5 and a molecular weight of 416.60 g/mol. Its IUPAC name is 4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione.

Molecular Properties

Compound Name4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione
PubChem CID161449311
Molecular FormulaC22H44N2O5
Molecular Weight416.60 g/mol
Exact Mass416.33
IUPAC Name4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione
SMILESCC(=O)C(C)CN(C)C.CC(=O)CC(C)=O.CCC(C)C(C)=O.CNCC(C)=O
InChIInChI=1S/C7H15NO.C6H12O.C5H8O2.C4H9NO/c1-6(7(2)9)5-8(3)4;1-4-5(2)6(3)7;1-4(6)3-5(2)7;1-4(6)3-5-2/h6H,5H2,1-4H3;5H,4H2,1-3H3;3H2,1-2H3;5H,3H2,1-2H3
InChIKeyWAHTVPPWYTYQAQ-UHFFFAOYSA-N
XLogP2.74
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione?
The IUPAC name of 4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione (CID 161449311) is 4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione.
What is the SMILES notation for 4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione?
The canonical SMILES for 4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione is CC(=O)C(C)CN(C)C.CC(=O)CC(C)=O.CCC(C)C(C)=O.CNCC(C)=O.
What is the InChIKey of 4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione?
The InChIKey is WAHTVPPWYTYQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.C6H12O.C5H8O2.C4H9NO/c1-6(7(2)9)5-8(3)4;1-4-5(2)6(3)7;1-4(6)3-5(2)7;1-4(6)3-5-2/h6H,5H2,1-4H3;5H,4H2,1-3H3;3H2,1-2H3;5H,3H2,1-2H3.
What are the key properties of 4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione?
4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione has a molecular weight of 416.60 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-methylbutan-2-one;1-(methylamino)propan-2-one;3-methylpentan-2-one;pentane-2,4-dione is sourced from PubChem (CID 161449311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).