1-methoxy-3,3-dimethylbutan-2-one

C7H14O2 — CID 11815387

IUPAC1-methoxy-3,3-dimethylbutan-2-one
SMILESCOCC(=O)C(C)(C)C
InChIInChI=1S/C7H14O2/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3
InChIKeyYZSAZJVRYZKHLX-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.25
Rot. Bonds2

About 1-methoxy-3,3-dimethylbutan-2-one

1-methoxy-3,3-dimethylbutan-2-one (PubChem CID 11815387) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 1-methoxy-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-methoxy-3,3-dimethylbutan-2-one
PubChem CID11815387
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name1-methoxy-3,3-dimethylbutan-2-one
SMILESCOCC(=O)C(C)(C)C
InChIInChI=1S/C7H14O2/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3
InChIKeyYZSAZJVRYZKHLX-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-methoxy-3,3-dimethylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3,3-dimethylbutan-2-one?
The IUPAC name of 1-methoxy-3,3-dimethylbutan-2-one (CID 11815387) is 1-methoxy-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-methoxy-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-methoxy-3,3-dimethylbutan-2-one is COCC(=O)C(C)(C)C.
What is the InChIKey of 1-methoxy-3,3-dimethylbutan-2-one?
The InChIKey is YZSAZJVRYZKHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3.
What are the key properties of 1-methoxy-3,3-dimethylbutan-2-one?
1-methoxy-3,3-dimethylbutan-2-one has a molecular weight of 130.19 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3,3-dimethylbutan-2-one is sourced from PubChem (CID 11815387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).