methanol;2-oxopropyl acetate

C6H12O4 — CID 174729097

IUPACmethanol;2-oxopropyl acetate
SMILESCC(=O)COC(C)=O.CO
InChIInChI=1S/C5H8O3.CH4O/c1-4(6)3-8-5(2)7;1-2/h3H2,1-2H3;2H,1H3
InChIKeyDUVMZRWJSXQCHR-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.25
Rot. Bonds2

About methanol;2-oxopropyl acetate

methanol;2-oxopropyl acetate (PubChem CID 174729097) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is methanol;2-oxopropyl acetate.

Molecular Properties

Compound Namemethanol;2-oxopropyl acetate
PubChem CID174729097
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Namemethanol;2-oxopropyl acetate
SMILESCC(=O)COC(C)=O.CO
InChIInChI=1S/C5H8O3.CH4O/c1-4(6)3-8-5(2)7;1-2/h3H2,1-2H3;2H,1H3
InChIKeyDUVMZRWJSXQCHR-UHFFFAOYSA-N
XLogP-0.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methanol;2-oxopropyl acetate?
The IUPAC name of methanol;2-oxopropyl acetate (CID 174729097) is methanol;2-oxopropyl acetate.
What is the SMILES notation for methanol;2-oxopropyl acetate?
The canonical SMILES for methanol;2-oxopropyl acetate is CC(=O)COC(C)=O.CO.
What is the InChIKey of methanol;2-oxopropyl acetate?
The InChIKey is DUVMZRWJSXQCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.CH4O/c1-4(6)3-8-5(2)7;1-2/h3H2,1-2H3;2H,1H3.
What are the key properties of methanol;2-oxopropyl acetate?
methanol;2-oxopropyl acetate has a molecular weight of 148.16 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-oxopropyl acetate is sourced from PubChem (CID 174729097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).