bis(butan-2-one);ethyl acetate

C16H32O6 — CID 162133586

IUPACbis(butan-2-one);ethyl acetate
SMILESCCC(C)=O.CCC(C)=O.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/2C4H8O2.2C4H8O/c2*1-3-6-4(2)5;2*1-3-4(2)5/h2*3H2,1-2H3;2*3H2,1-2H3
InChIKeyZIZAKMQVFJFHQR-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.11
Rot. Bonds4

About bis(butan-2-one);ethyl acetate

bis(butan-2-one);ethyl acetate (PubChem CID 162133586) has the molecular formula C16H32O6 and a molecular weight of 320.43 g/mol. Its IUPAC name is bis(butan-2-one);ethyl acetate.

Molecular Properties

Compound Namebis(butan-2-one);ethyl acetate
PubChem CID162133586
Molecular FormulaC16H32O6
Molecular Weight320.43 g/mol
Exact Mass320.22
IUPAC Namebis(butan-2-one);ethyl acetate
SMILESCCC(C)=O.CCC(C)=O.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/2C4H8O2.2C4H8O/c2*1-3-6-4(2)5;2*1-3-4(2)5/h2*3H2,1-2H3;2*3H2,1-2H3
InChIKeyZIZAKMQVFJFHQR-UHFFFAOYSA-N
XLogP3.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
CID 157409555
CID 157409555

Frequently Asked Questions

What is the IUPAC name of bis(butan-2-one);ethyl acetate?
The IUPAC name of bis(butan-2-one);ethyl acetate (CID 162133586) is bis(butan-2-one);ethyl acetate.
What is the SMILES notation for bis(butan-2-one);ethyl acetate?
The canonical SMILES for bis(butan-2-one);ethyl acetate is CCC(C)=O.CCC(C)=O.CCOC(C)=O.CCOC(C)=O.
What is the InChIKey of bis(butan-2-one);ethyl acetate?
The InChIKey is ZIZAKMQVFJFHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8O2.2C4H8O/c2*1-3-6-4(2)5;2*1-3-4(2)5/h2*3H2,1-2H3;2*3H2,1-2H3.
What are the key properties of bis(butan-2-one);ethyl acetate?
bis(butan-2-one);ethyl acetate has a molecular weight of 320.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-2-one);ethyl acetate is sourced from PubChem (CID 162133586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).