(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate

C10H16O4 — CID 12956279

IUPAC(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)(C)CC(C)=O
InChIInChI=1S/C10H16O4/c1-7(11)5-9(13)14-10(3,4)6-8(2)12/h5-6H2,1-4H3
InChIKeyMASZBWJDWVLPKX-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.27
Rot. Bonds5

About (2-methyl-4-oxopentan-2-yl) 3-oxobutanoate

(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate (PubChem CID 12956279) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (2-methyl-4-oxopentan-2-yl) 3-oxobutanoate.

Molecular Properties

Compound Name(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate
PubChem CID12956279
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)(C)CC(C)=O
InChIInChI=1S/C10H16O4/c1-7(11)5-9(13)14-10(3,4)6-8(2)12/h5-6H2,1-4H3
InChIKeyMASZBWJDWVLPKX-UHFFFAOYSA-N
XLogP1.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
CID 122603309
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032
3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate
CID 121011559
[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate
CID 121427752
3-oxobutanoyl 3-oxobutanoate
CID 18751461
2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262
(2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate
CID 174998707
(2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate
CID 70112881
CID 15855332
CID 15855332
CID 172760784
CID 172760784
3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid
CID 162355559

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxopentan-2-yl) 3-oxobutanoate?
The IUPAC name of (2-methyl-4-oxopentan-2-yl) 3-oxobutanoate (CID 12956279) is (2-methyl-4-oxopentan-2-yl) 3-oxobutanoate.
What is the SMILES notation for (2-methyl-4-oxopentan-2-yl) 3-oxobutanoate?
The canonical SMILES for (2-methyl-4-oxopentan-2-yl) 3-oxobutanoate is CC(=O)CC(=O)OC(C)(C)CC(C)=O.
What is the InChIKey of (2-methyl-4-oxopentan-2-yl) 3-oxobutanoate?
The InChIKey is MASZBWJDWVLPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(11)5-9(13)14-10(3,4)6-8(2)12/h5-6H2,1-4H3.
What are the key properties of (2-methyl-4-oxopentan-2-yl) 3-oxobutanoate?
(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate has a molecular weight of 200.23 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxopentan-2-yl) 3-oxobutanoate is sourced from PubChem (CID 12956279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).