ethenone;methanol;methyl acetate

C6H12O4 — CID 158877266

IUPACethenone;methanol;methyl acetate
SMILESC=C=O.CO.COC(C)=O
InChIInChI=1S/C3H6O2.C2H2O.CH4O/c1-3(4)5-2;1-2-3;1-2/h1-2H3;1H2;2H,1H3
InChIKeyJCPBHQLXZWQXHN-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.21
Rot. Bonds

About ethenone;methanol;methyl acetate

ethenone;methanol;methyl acetate (PubChem CID 158877266) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is ethenone;methanol;methyl acetate.

Molecular Properties

Compound Nameethenone;methanol;methyl acetate
PubChem CID158877266
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Nameethenone;methanol;methyl acetate
SMILESC=C=O.CO.COC(C)=O
InChIInChI=1S/C3H6O2.C2H2O.CH4O/c1-3(4)5-2;1-2-3;1-2/h1-2H3;1H2;2H,1H3
InChIKeyJCPBHQLXZWQXHN-UHFFFAOYSA-N
XLogP-0.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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bismuthane;methyl acetate
CID 174537209
copper;methyl acetate
CID 174340034
methane;methyl acetate
CID 158871569
CID 159985177
CID 159985177
deuteride;methyl acetate;hydrate
CID 160772266
acetic acid;ethenone
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Frequently Asked Questions

What is the IUPAC name of ethenone;methanol;methyl acetate?
The IUPAC name of ethenone;methanol;methyl acetate (CID 158877266) is ethenone;methanol;methyl acetate.
What is the SMILES notation for ethenone;methanol;methyl acetate?
The canonical SMILES for ethenone;methanol;methyl acetate is C=C=O.CO.COC(C)=O.
What is the InChIKey of ethenone;methanol;methyl acetate?
The InChIKey is JCPBHQLXZWQXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.C2H2O.CH4O/c1-3(4)5-2;1-2-3;1-2/h1-2H3;1H2;2H,1H3.
What are the key properties of ethenone;methanol;methyl acetate?
ethenone;methanol;methyl acetate has a molecular weight of 148.16 g/mol, XLogP of -0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenone;methanol;methyl acetate is sourced from PubChem (CID 158877266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).