tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane

C12H25O3P — CID 174607733

IUPACtert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane
SMILESCCC(C(C)=O)C(=O)OC(C)(C)C.CPC
InChIInChI=1S/C10H18O3.C2H7P/c1-6-8(7(2)11)9(12)13-10(3,4)5;1-3-2/h8H,6H2,1-5H3;3H,1-2H3
InChIKeyAHEOXKVWRIYMLK-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane

tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane (PubChem CID 174607733) has the molecular formula C12H25O3P and a molecular weight of 248.30 g/mol. Its IUPAC name is tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane.

Molecular Properties

Compound Nametert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane
PubChem CID174607733
Molecular FormulaC12H25O3P
Molecular Weight248.30 g/mol
Exact Mass248.15
IUPAC Nametert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane
SMILESCCC(C(C)=O)C(=O)OC(C)(C)C.CPC
InChIInChI=1S/C10H18O3.C2H7P/c1-6-8(7(2)11)9(12)13-10(3,4)5;1-3-2/h8H,6H2,1-5H3;3H,1-2H3
InChIKeyAHEOXKVWRIYMLK-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl (2R)-2-hydrazinylbutanoate
CID 140972061
tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate
CID 87468995
tert-butyl 2-acetyloct-7-enoate
CID 14641471
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
tert-butyl 2-acetamidobutanoate
CID 14390034
tert-butyl 2-acetyl-6-acetylperoxyhexanoate
CID 88808832
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane?
The IUPAC name of tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane (CID 174607733) is tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane.
What is the SMILES notation for tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane?
The canonical SMILES for tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane is CCC(C(C)=O)C(=O)OC(C)(C)C.CPC.
What is the InChIKey of tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane?
The InChIKey is AHEOXKVWRIYMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C2H7P/c1-6-8(7(2)11)9(12)13-10(3,4)5;1-3-2/h8H,6H2,1-5H3;3H,1-2H3.
What are the key properties of tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane?
tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane has a molecular weight of 248.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane is sourced from PubChem (CID 174607733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).