1-methoxy-3,3-dimethylpentan-2-one

C8H16O2 — CID 55268781

IUPAC1-methoxy-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)COC
InChIInChI=1S/C8H16O2/c1-5-8(2,3)7(9)6-10-4/h5-6H2,1-4H3
InChIKeyIUWHHIZRVAGYIO-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.64
Rot. Bonds4

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

1-methoxy-3,3-dimethylpentan-2-one (PubChem CID 55268781) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 1-methoxy-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name1-methoxy-3,3-dimethylpentan-2-one
PubChem CID55268781
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name1-methoxy-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)COC
InChIInChI=1S/C8H16O2/c1-5-8(2,3)7(9)6-10-4/h5-6H2,1-4H3
InChIKeyIUWHHIZRVAGYIO-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3,3-dimethylpentan-2-one?
The IUPAC name of 1-methoxy-3,3-dimethylpentan-2-one (CID 55268781) is 1-methoxy-3,3-dimethylpentan-2-one.
What is the SMILES notation for 1-methoxy-3,3-dimethylpentan-2-one?
The canonical SMILES for 1-methoxy-3,3-dimethylpentan-2-one is CCC(C)(C)C(=O)COC.
What is the InChIKey of 1-methoxy-3,3-dimethylpentan-2-one?
The InChIKey is IUWHHIZRVAGYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-5-8(2,3)7(9)6-10-4/h5-6H2,1-4H3.
What are the key properties of 1-methoxy-3,3-dimethylpentan-2-one?
1-methoxy-3,3-dimethylpentan-2-one has a molecular weight of 144.21 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3,3-dimethylpentan-2-one is sourced from PubChem (CID 55268781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).