methyl acetate;oxan-2-one

C8H14O4 — CID 69225633

IUPACmethyl acetate;oxan-2-one
SMILESCOC(C)=O.O=C1CCCCO1
InChIInChI=1S/C5H8O2.C3H6O2/c6-5-3-1-2-4-7-5;1-3(4)5-2/h1-4H2;1-2H3
InChIKeyQBPCUBMVBLZCDF-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.89
Rot. Bonds

About methyl acetate;oxan-2-one

methyl acetate;oxan-2-one (PubChem CID 69225633) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl acetate;oxan-2-one.

Molecular Properties

Compound Namemethyl acetate;oxan-2-one
PubChem CID69225633
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl acetate;oxan-2-one
SMILESCOC(C)=O.O=C1CCCCO1
InChIInChI=1S/C5H8O2.C3H6O2/c6-5-3-1-2-4-7-5;1-3(4)5-2/h1-4H2;1-2H3
InChIKeyQBPCUBMVBLZCDF-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl acetate;oxan-2-one?
The IUPAC name of methyl acetate;oxan-2-one (CID 69225633) is methyl acetate;oxan-2-one.
What is the SMILES notation for methyl acetate;oxan-2-one?
The canonical SMILES for methyl acetate;oxan-2-one is COC(C)=O.O=C1CCCCO1.
What is the InChIKey of methyl acetate;oxan-2-one?
The InChIKey is QBPCUBMVBLZCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C3H6O2/c6-5-3-1-2-4-7-5;1-3(4)5-2/h1-4H2;1-2H3.
What are the key properties of methyl acetate;oxan-2-one?
methyl acetate;oxan-2-one has a molecular weight of 174.20 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;oxan-2-one is sourced from PubChem (CID 69225633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).