1-methoxypropan-2-one

C4H8O2 — CID 22172

IUPAC1-methoxypropan-2-one
SMILESCOCC(C)=O
InChIInChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3
InChIKeyCUZLJOLBIRPEFB-UHFFFAOYSA-N
MW88.11 g/mol
LogP0.22
Rot. Bonds2

About 1-methoxypropan-2-one

1-methoxypropan-2-one (PubChem CID 22172) has the molecular formula C4H8O2 and a molecular weight of 88.11 g/mol. Its IUPAC name is 1-methoxypropan-2-one.

Molecular Properties

Compound Name1-methoxypropan-2-one
PubChem CID22172
Molecular FormulaC4H8O2
Molecular Weight88.11 g/mol
Exact Mass88.05
IUPAC Name1-methoxypropan-2-one
SMILESCOCC(C)=O
InChIInChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3
InChIKeyCUZLJOLBIRPEFB-UHFFFAOYSA-N
XLogP0.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.11
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-one?
The IUPAC name of 1-methoxypropan-2-one (CID 22172) is 1-methoxypropan-2-one.
What is the SMILES notation for 1-methoxypropan-2-one?
The canonical SMILES for 1-methoxypropan-2-one is COCC(C)=O.
What is the InChIKey of 1-methoxypropan-2-one?
The InChIKey is CUZLJOLBIRPEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3.
What are the key properties of 1-methoxypropan-2-one?
1-methoxypropan-2-one has a molecular weight of 88.11 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-one is sourced from PubChem (CID 22172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).