bis(N-methylacetamide);methyl acetate;tris(propan-2-one)

C18H38N2O7 — CID 54556459

IUPACbis(N-methylacetamide);methyl acetate;tris(propan-2-one)
SMILESCC(C)=O.CC(C)=O.CC(C)=O.CNC(C)=O.CNC(C)=O.COC(C)=O
InChIInChI=1S/2C3H7NO.C3H6O2.3C3H6O/c2*1-3(5)4-2;1-3(4)5-2;3*1-3(2)4/h2*1-2H3,(H,4,5);1-2H3;3*1-2H3
InChIKeyZNMUPUZOLSJMQI-UHFFFAOYSA-N
MW394.51 g/mol
LogP1.47
Rot. Bonds

About bis(N-methylacetamide);methyl acetate;tris(propan-2-one)

bis(N-methylacetamide);methyl acetate;tris(propan-2-one) (PubChem CID 54556459) has the molecular formula C18H38N2O7 and a molecular weight of 394.51 g/mol. Its IUPAC name is bis(N-methylacetamide);methyl acetate;tris(propan-2-one).

Molecular Properties

Compound Namebis(N-methylacetamide);methyl acetate;tris(propan-2-one)
PubChem CID54556459
Molecular FormulaC18H38N2O7
Molecular Weight394.51 g/mol
Exact Mass394.27
IUPAC Namebis(N-methylacetamide);methyl acetate;tris(propan-2-one)
SMILESCC(C)=O.CC(C)=O.CC(C)=O.CNC(C)=O.CNC(C)=O.COC(C)=O
InChIInChI=1S/2C3H7NO.C3H6O2.3C3H6O/c2*1-3(5)4-2;1-3(4)5-2;3*1-3(2)4/h2*1-2H3,(H,4,5);1-2H3;3*1-2H3
InChIKeyZNMUPUZOLSJMQI-UHFFFAOYSA-N
XLogP1.47
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis(N-methylacetamide);methyl acetate;tris(propan-2-one)?
The IUPAC name of bis(N-methylacetamide);methyl acetate;tris(propan-2-one) (CID 54556459) is bis(N-methylacetamide);methyl acetate;tris(propan-2-one).
What is the SMILES notation for bis(N-methylacetamide);methyl acetate;tris(propan-2-one)?
The canonical SMILES for bis(N-methylacetamide);methyl acetate;tris(propan-2-one) is CC(C)=O.CC(C)=O.CC(C)=O.CNC(C)=O.CNC(C)=O.COC(C)=O.
What is the InChIKey of bis(N-methylacetamide);methyl acetate;tris(propan-2-one)?
The InChIKey is ZNMUPUZOLSJMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H7NO.C3H6O2.3C3H6O/c2*1-3(5)4-2;1-3(4)5-2;3*1-3(2)4/h2*1-2H3,(H,4,5);1-2H3;3*1-2H3.
What are the key properties of bis(N-methylacetamide);methyl acetate;tris(propan-2-one)?
bis(N-methylacetamide);methyl acetate;tris(propan-2-one) has a molecular weight of 394.51 g/mol, XLogP of 1.47, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-methylacetamide);methyl acetate;tris(propan-2-one) is sourced from PubChem (CID 54556459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).