N-methylacetamide;pentane-2,4-dione;bis(propan-2-one)

C14H27NO5 — CID 91069648

IUPACN-methylacetamide;pentane-2,4-dione;bis(propan-2-one)
SMILESCC(=O)CC(C)=O.CC(C)=O.CC(C)=O.CNC(C)=O
InChIInChI=1S/C5H8O2.C3H7NO.2C3H6O/c1-4(6)3-5(2)7;1-3(5)4-2;2*1-3(2)4/h3H2,1-2H3;1-2H3,(H,4,5);2*1-2H3
InChIKeyCUKYTINAELCBFB-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.50
Rot. Bonds2

About N-methylacetamide;pentane-2,4-dione;bis(propan-2-one)

N-methylacetamide;pentane-2,4-dione;bis(propan-2-one) (PubChem CID 91069648) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is N-methylacetamide;pentane-2,4-dione;bis(propan-2-one).

Molecular Properties

Compound NameN-methylacetamide;pentane-2,4-dione;bis(propan-2-one)
PubChem CID91069648
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC NameN-methylacetamide;pentane-2,4-dione;bis(propan-2-one)
SMILESCC(=O)CC(C)=O.CC(C)=O.CC(C)=O.CNC(C)=O
InChIInChI=1S/C5H8O2.C3H7NO.2C3H6O/c1-4(6)3-5(2)7;1-3(5)4-2;2*1-3(2)4/h3H2,1-2H3;1-2H3,(H,4,5);2*1-2H3
InChIKeyCUKYTINAELCBFB-UHFFFAOYSA-N
XLogP1.50
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(N-methylacetamide);propan-2-one
CID 158104043
pentane-2,4-dione;propan-2-one;ruthenium
CID 175213221
Lithium pentane-2,4-dione
CID 86735745
methanamine;bis(N-methylacetamide);propan-2-one
CID 157204854
ethane;tris(pentane-2,4-dione)
CID 158826280
barium(2+);pentane-2,4-dione
CID 23298949
potassium pentane-2,4-dione
CID 19762724
CID 159548628
CID 159548628
methane;N-methylacetamide
CID 169425645
CID 87073525
CID 87073525
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
CID 15855332
CID 15855332

Frequently Asked Questions

What is the IUPAC name of N-methylacetamide;pentane-2,4-dione;bis(propan-2-one)?
The IUPAC name of N-methylacetamide;pentane-2,4-dione;bis(propan-2-one) (CID 91069648) is N-methylacetamide;pentane-2,4-dione;bis(propan-2-one).
What is the SMILES notation for N-methylacetamide;pentane-2,4-dione;bis(propan-2-one)?
The canonical SMILES for N-methylacetamide;pentane-2,4-dione;bis(propan-2-one) is CC(=O)CC(C)=O.CC(C)=O.CC(C)=O.CNC(C)=O.
What is the InChIKey of N-methylacetamide;pentane-2,4-dione;bis(propan-2-one)?
The InChIKey is CUKYTINAELCBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C3H7NO.2C3H6O/c1-4(6)3-5(2)7;1-3(5)4-2;2*1-3(2)4/h3H2,1-2H3;1-2H3,(H,4,5);2*1-2H3.
What are the key properties of N-methylacetamide;pentane-2,4-dione;bis(propan-2-one)?
N-methylacetamide;pentane-2,4-dione;bis(propan-2-one) has a molecular weight of 289.37 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylacetamide;pentane-2,4-dione;bis(propan-2-one) is sourced from PubChem (CID 91069648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).