bis(butan-2-ol);ethyl acetate

C12H28O4 — CID 139558654

IUPACbis(butan-2-ol);ethyl acetate
SMILESCCC(C)O.CCC(C)O.CCOC(C)=O
InChIInChI=1S/C4H8O2.2C4H10O/c1-3-6-4(2)5;2*1-3-4(2)5/h3H2,1-2H3;2*4-5H,3H2,1-2H3
InChIKeyRBVVRXMCTYWWDQ-UHFFFAOYSA-N
MW236.35 g/mol
LogP2.12
Rot. Bonds3

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

bis(butan-2-ol);ethyl acetate (PubChem CID 139558654) has the molecular formula C12H28O4 and a molecular weight of 236.35 g/mol. Its IUPAC name is bis(butan-2-ol);ethyl acetate.

Molecular Properties

Compound Namebis(butan-2-ol);ethyl acetate
PubChem CID139558654
Molecular FormulaC12H28O4
Molecular Weight236.35 g/mol
Exact Mass236.20
IUPAC Namebis(butan-2-ol);ethyl acetate
SMILESCCC(C)O.CCC(C)O.CCOC(C)=O
InChIInChI=1S/C4H8O2.2C4H10O/c1-3-6-4(2)5;2*1-3-4(2)5/h3H2,1-2H3;2*4-5H,3H2,1-2H3
InChIKeyRBVVRXMCTYWWDQ-UHFFFAOYSA-N
XLogP2.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

acetic acid;butan-2-ol;ethyl acetate
CID 174593363
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl acetate;propan-2-ol;hydrate
CID 22041847
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
ethyl acetate;methoxymethane;propane-1,2-diol
CID 175107858
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173010859

Frequently Asked Questions

What is the IUPAC name of bis(butan-2-ol);ethyl acetate?
The IUPAC name of bis(butan-2-ol);ethyl acetate (CID 139558654) is bis(butan-2-ol);ethyl acetate.
What is the SMILES notation for bis(butan-2-ol);ethyl acetate?
The canonical SMILES for bis(butan-2-ol);ethyl acetate is CCC(C)O.CCC(C)O.CCOC(C)=O.
What is the InChIKey of bis(butan-2-ol);ethyl acetate?
The InChIKey is RBVVRXMCTYWWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.2C4H10O/c1-3-6-4(2)5;2*1-3-4(2)5/h3H2,1-2H3;2*4-5H,3H2,1-2H3.
What are the key properties of bis(butan-2-ol);ethyl acetate?
bis(butan-2-ol);ethyl acetate has a molecular weight of 236.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-2-ol);ethyl acetate is sourced from PubChem (CID 139558654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).