Butyldioxy, 1-methyl-2-oxo-

C5H9O3 — CID 100939807

IUPAC—
SMILESCCC(=O)C(C)O[O]
InChIInChI=1S/C5H9O3/c1-3-5(6)4(2)8-7/h4H,3H2,1-2H3
InChIKeyCDSGESVUTOFJGL-UHFFFAOYSA-N
MW117.12 g/mol
LogP0.72
Rot. Bonds3

About Butyldioxy, 1-methyl-2-oxo-

Butyldioxy, 1-methyl-2-oxo- (PubChem CID 100939807) has the molecular formula C5H9O3 and a molecular weight of 117.12 g/mol.

Molecular Properties

Compound NameButyldioxy, 1-methyl-2-oxo-
PubChem CID100939807
Molecular FormulaC5H9O3
Molecular Weight117.12 g/mol
Exact Mass117.06
IUPAC Name—
SMILESCCC(=O)C(C)O[O]
InChIInChI=1S/C5H9O3/c1-3-5(6)4(2)8-7/h4H,3H2,1-2H3
InChIKeyCDSGESVUTOFJGL-UHFFFAOYSA-N
XLogP0.72
TPSA46.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.12
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-amino-3-oxobutan-2-yl)oxymethoxy]pentan-3-one
CID 159026547
aluminum;2-methylpentan-3-one;triiodide
CID 163663533
2-aminopentan-3-one
CID 10986165
4-methoxy-5-methylheptan-3-one
CID 83225969
4-methoxy-5-methylhexan-3-one
CID 83225971
carbonic acid;2-hydroxypentan-3-one
CID 174710122
2-(oxan-4-yloxy)pentan-3-one
CID 64867602
2-(4-ethylphenoxy)pentan-3-one
CID 64866307
(2R)-2-(cyclohexylmethoxy)pentan-3-one
CID 163532136
2-pent-4-enoxypentan-3-one
CID 79112811
methyl 4-oxo-3-propanoylhexanoate
CID 50987809
2-butan-2-yl-3-oxopentanoic acid
CID 162254851

Frequently Asked Questions

What is the IUPAC name of Butyldioxy, 1-methyl-2-oxo-?
The IUPAC name of Butyldioxy, 1-methyl-2-oxo- (CID 100939807) is not available.
What is the SMILES notation for Butyldioxy, 1-methyl-2-oxo-?
The canonical SMILES for Butyldioxy, 1-methyl-2-oxo- is CCC(=O)C(C)O[O].
What is the InChIKey of Butyldioxy, 1-methyl-2-oxo-?
The InChIKey is CDSGESVUTOFJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O3/c1-3-5(6)4(2)8-7/h4H,3H2,1-2H3.
What are the key properties of Butyldioxy, 1-methyl-2-oxo-?
Butyldioxy, 1-methyl-2-oxo- has a molecular weight of 117.12 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Butyldioxy, 1-methyl-2-oxo- is sourced from PubChem (CID 100939807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).