1-hydroxy-3-methoxy-3-methylbutan-2-one

C6H12O3 — CID 126974632

IUPAC1-hydroxy-3-methoxy-3-methylbutan-2-one
SMILESCOC(C)(C)C(=O)CO
InChIInChI=1S/C6H12O3/c1-6(2,9-3)5(8)4-7/h7H,4H2,1-3H3
InChIKeyNLJAQNHRAJMDCI-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.03
Rot. Bonds3

About 1-hydroxy-3-methoxy-3-methylbutan-2-one

1-hydroxy-3-methoxy-3-methylbutan-2-one (PubChem CID 126974632) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 1-hydroxy-3-methoxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-methoxy-3-methylbutan-2-one
PubChem CID126974632
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name1-hydroxy-3-methoxy-3-methylbutan-2-one
SMILESCOC(C)(C)C(=O)CO
InChIInChI=1S/C6H12O3/c1-6(2,9-3)5(8)4-7/h7H,4H2,1-3H3
InChIKeyNLJAQNHRAJMDCI-UHFFFAOYSA-N
XLogP-0.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-methoxy-3-methylbutan-2-one?
The IUPAC name of 1-hydroxy-3-methoxy-3-methylbutan-2-one (CID 126974632) is 1-hydroxy-3-methoxy-3-methylbutan-2-one.
What is the SMILES notation for 1-hydroxy-3-methoxy-3-methylbutan-2-one?
The canonical SMILES for 1-hydroxy-3-methoxy-3-methylbutan-2-one is COC(C)(C)C(=O)CO.
What is the InChIKey of 1-hydroxy-3-methoxy-3-methylbutan-2-one?
The InChIKey is NLJAQNHRAJMDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-6(2,9-3)5(8)4-7/h7H,4H2,1-3H3.
What are the key properties of 1-hydroxy-3-methoxy-3-methylbutan-2-one?
1-hydroxy-3-methoxy-3-methylbutan-2-one has a molecular weight of 132.16 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methoxy-3-methylbutan-2-one is sourced from PubChem (CID 126974632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).