1,3-dimethoxybutan-2-one

C6H12O3 — CID 13148428

IUPAC1,3-dimethoxybutan-2-one
SMILESCOCC(=O)C(C)OC
InChIInChI=1S/C6H12O3/c1-5(9-3)6(7)4-8-2/h5H,4H2,1-3H3
InChIKeyFOBZQKQDTJRGPE-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.24
Rot. Bonds4

About 1,3-dimethoxybutan-2-one

1,3-dimethoxybutan-2-one (PubChem CID 13148428) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 1,3-dimethoxybutan-2-one.

Molecular Properties

Compound Name1,3-dimethoxybutan-2-one
PubChem CID13148428
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name1,3-dimethoxybutan-2-one
SMILESCOCC(=O)C(C)OC
InChIInChI=1S/C6H12O3/c1-5(9-3)6(7)4-8-2/h5H,4H2,1-3H3
InChIKeyFOBZQKQDTJRGPE-UHFFFAOYSA-N
XLogP0.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxybutan-2-one?
The IUPAC name of 1,3-dimethoxybutan-2-one (CID 13148428) is 1,3-dimethoxybutan-2-one.
What is the SMILES notation for 1,3-dimethoxybutan-2-one?
The canonical SMILES for 1,3-dimethoxybutan-2-one is COCC(=O)C(C)OC.
What is the InChIKey of 1,3-dimethoxybutan-2-one?
The InChIKey is FOBZQKQDTJRGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-5(9-3)6(7)4-8-2/h5H,4H2,1-3H3.
What are the key properties of 1,3-dimethoxybutan-2-one?
1,3-dimethoxybutan-2-one has a molecular weight of 132.16 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxybutan-2-one is sourced from PubChem (CID 13148428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).