acetaldehyde;acetic acid;ethyl acetate

C8H16O5 — CID 158728597

IUPACacetaldehyde;acetic acid;ethyl acetate
SMILESCC(=O)O.CC=O.CCOC(C)=O
InChIInChI=1S/C4H8O2.C2H4O2.C2H4O/c1-3-6-4(2)5;1-2(3)4;1-2-3/h3H2,1-2H3;1H3,(H,3,4);2H,1H3
InChIKeyQOQSWWWCVZXRNE-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.87
Rot. Bonds1

About acetaldehyde;acetic acid;ethyl acetate

acetaldehyde;acetic acid;ethyl acetate (PubChem CID 158728597) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is acetaldehyde;acetic acid;ethyl acetate.

Molecular Properties

Compound Nameacetaldehyde;acetic acid;ethyl acetate
PubChem CID158728597
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Nameacetaldehyde;acetic acid;ethyl acetate
SMILESCC(=O)O.CC=O.CCOC(C)=O
InChIInChI=1S/C4H8O2.C2H4O2.C2H4O/c1-3-6-4(2)5;1-2(3)4;1-2-3/h3H2,1-2H3;1H3,(H,3,4);2H,1H3
InChIKeyQOQSWWWCVZXRNE-UHFFFAOYSA-N
XLogP0.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

acetic acid;azane;ethyl acetate
CID 25050725
acetic acid;ethyl acetate;hydroiodide
CID 174390773
sodium;acetic acid;boranuide;ethyl acetate
CID 174143954
acetic acid;ethyl acetate;methanol;hydrate
CID 22501395
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
azane;carbonic acid;ethyl acetate
CID 175094152
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;acetic acid;ethyl acetate?
The IUPAC name of acetaldehyde;acetic acid;ethyl acetate (CID 158728597) is acetaldehyde;acetic acid;ethyl acetate.
What is the SMILES notation for acetaldehyde;acetic acid;ethyl acetate?
The canonical SMILES for acetaldehyde;acetic acid;ethyl acetate is CC(=O)O.CC=O.CCOC(C)=O.
What is the InChIKey of acetaldehyde;acetic acid;ethyl acetate?
The InChIKey is QOQSWWWCVZXRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C2H4O2.C2H4O/c1-3-6-4(2)5;1-2(3)4;1-2-3/h3H2,1-2H3;1H3,(H,3,4);2H,1H3.
What are the key properties of acetaldehyde;acetic acid;ethyl acetate?
acetaldehyde;acetic acid;ethyl acetate has a molecular weight of 192.21 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;acetic acid;ethyl acetate is sourced from PubChem (CID 158728597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).