acetic acid;acetyl acetate;ethenyl acetate

C10H16O7 — CID 158501483

IUPACacetic acid;acetyl acetate;ethenyl acetate
SMILESC=COC(C)=O.CC(=O)O.CC(=O)OC(C)=O
InChIInChI=1S/C4H6O3.C4H6O2.C2H4O2/c1-3(5)7-4(2)6;1-3-6-4(2)5;1-2(3)4/h1-2H3;3H,1H2,2H3;1H3,(H,3,4)
InChIKeyHJYHNCPUYWIGIJ-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.88
Rot. Bonds1

About acetic acid;acetyl acetate;ethenyl acetate

acetic acid;acetyl acetate;ethenyl acetate (PubChem CID 158501483) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is acetic acid;acetyl acetate;ethenyl acetate.

Molecular Properties

Compound Nameacetic acid;acetyl acetate;ethenyl acetate
PubChem CID158501483
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Nameacetic acid;acetyl acetate;ethenyl acetate
SMILESC=COC(C)=O.CC(=O)O.CC(=O)OC(C)=O
InChIInChI=1S/C4H6O3.C4H6O2.C2H4O2/c1-3(5)7-4(2)6;1-3-6-4(2)5;1-2(3)4/h1-2H3;3H,1H2,2H3;1H3,(H,3,4)
InChIKeyHJYHNCPUYWIGIJ-UHFFFAOYSA-N
XLogP0.88
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl acetate;ethenyl acetate?
The IUPAC name of acetic acid;acetyl acetate;ethenyl acetate (CID 158501483) is acetic acid;acetyl acetate;ethenyl acetate.
What is the SMILES notation for acetic acid;acetyl acetate;ethenyl acetate?
The canonical SMILES for acetic acid;acetyl acetate;ethenyl acetate is C=COC(C)=O.CC(=O)O.CC(=O)OC(C)=O.
What is the InChIKey of acetic acid;acetyl acetate;ethenyl acetate?
The InChIKey is HJYHNCPUYWIGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C4H6O2.C2H4O2/c1-3(5)7-4(2)6;1-3-6-4(2)5;1-2(3)4/h1-2H3;3H,1H2,2H3;1H3,(H,3,4).
What are the key properties of acetic acid;acetyl acetate;ethenyl acetate?
acetic acid;acetyl acetate;ethenyl acetate has a molecular weight of 248.23 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetyl acetate;ethenyl acetate is sourced from PubChem (CID 158501483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).