3-methoxybutan-2-one

C5H9O2+ — CID 59816302

IUPAC3-methoxybutan-2-one
SMILES[CH2+]C(=O)C(C)OC
InChIInChI=1S/C5H9O2/c1-4(6)5(2)7-3/h5H,1H2,2-3H3/q+1
InChIKeyWVYXGMUQTUMRTB-UHFFFAOYSA-N
MW101.12 g/mol
LogP0.42
Rot. Bonds2

About 3-methoxybutan-2-one

3-methoxybutan-2-one (PubChem CID 59816302) has the molecular formula C5H9O2+ and a molecular weight of 101.12 g/mol. Its IUPAC name is 3-methoxybutan-2-one.

Molecular Properties

Compound Name3-methoxybutan-2-one
PubChem CID59816302
Molecular FormulaC5H9O2+
Molecular Weight101.12 g/mol
Exact Mass101.06
IUPAC Name3-methoxybutan-2-one
SMILES[CH2+]C(=O)C(C)OC
InChIInChI=1S/C5H9O2/c1-4(6)5(2)7-3/h5H,1H2,2-3H3/q+1
InChIKeyWVYXGMUQTUMRTB-UHFFFAOYSA-N
XLogP0.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.12
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-methoxypropanoic acid;zirconium
CID 174567743
methyl 2-methoxypropanoate;hydrochloride
CID 174449160
2-methoxypropanoic acid;titanium
CID 175177225
dimethyl carbonate;ethane
CID 160632176
magnesium;dimethyl carbonate;hydride
CID 173223307
dimethoxymethyl methyl carbonate
CID 139686199
hydroxy methyl carbonate
CID 158464551
N-(1-methoxyethoxy)acetamide
CID 142626911
2-methoxy-5-methylhex-4-en-3-one
CID 79617248
2-methoxy-N-(3-methylbutan-2-yl)propanamide
CID 115587528
[(2S)-3-oxobutan-2-yl] (2R)-2-methoxypropanoate;[(2R)-3-oxobutan-2-yl] (2S)-2-methoxypropanoate
CID 159152488
N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylpropanamide
CID 115674309

Frequently Asked Questions

What is the IUPAC name of 3-methoxybutan-2-one?
The IUPAC name of 3-methoxybutan-2-one (CID 59816302) is 3-methoxybutan-2-one.
What is the SMILES notation for 3-methoxybutan-2-one?
The canonical SMILES for 3-methoxybutan-2-one is [CH2+]C(=O)C(C)OC.
What is the InChIKey of 3-methoxybutan-2-one?
The InChIKey is WVYXGMUQTUMRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O2/c1-4(6)5(2)7-3/h5H,1H2,2-3H3/q+1.
What are the key properties of 3-methoxybutan-2-one?
3-methoxybutan-2-one has a molecular weight of 101.12 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutan-2-one is sourced from PubChem (CID 59816302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).