3-oxobutan-2-yl 2-methylbutanoate

C9H16O3 — CID 59653814

IUPAC3-oxobutan-2-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)C(C)=O
InChIInChI=1S/C9H16O3/c1-5-6(2)9(11)12-8(4)7(3)10/h6,8H,5H2,1-4H3
InChIKeyZHZZFYPUGMKYGF-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds4

About 3-oxobutan-2-yl 2-methylbutanoate

3-oxobutan-2-yl 2-methylbutanoate (PubChem CID 59653814) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-oxobutan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Name3-oxobutan-2-yl 2-methylbutanoate
PubChem CID59653814
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-oxobutan-2-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)C(C)=O
InChIInChI=1S/C9H16O3/c1-5-6(2)9(11)12-8(4)7(3)10/h6,8H,5H2,1-4H3
InChIKeyZHZZFYPUGMKYGF-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate
CID 87459895
acetamidomethyl 2-methylbutanoate
CID 134215885
3-oxobutan-2-yl 2-sulfanylpropanoate
CID 89302963
2-methylpentan-3-yl 2-methylbutanoate
CID 118880075
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate
CID 155645532
[(2S)-3-oxobutan-2-yl] (2R)-2-methoxypropanoate;[(2R)-3-oxobutan-2-yl] (2S)-2-methoxypropanoate
CID 159152488
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
1,5-diaminopentan-3-yl 2-methylbutanoate
CID 88947766
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
ethane;ethyl 2-methylbutanoate
CID 144747106

Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 2-methylbutanoate?
The IUPAC name of 3-oxobutan-2-yl 2-methylbutanoate (CID 59653814) is 3-oxobutan-2-yl 2-methylbutanoate.
What is the SMILES notation for 3-oxobutan-2-yl 2-methylbutanoate?
The canonical SMILES for 3-oxobutan-2-yl 2-methylbutanoate is CCC(C)C(=O)OC(C)C(C)=O.
What is the InChIKey of 3-oxobutan-2-yl 2-methylbutanoate?
The InChIKey is ZHZZFYPUGMKYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-6(2)9(11)12-8(4)7(3)10/h6,8H,5H2,1-4H3.
What are the key properties of 3-oxobutan-2-yl 2-methylbutanoate?
3-oxobutan-2-yl 2-methylbutanoate has a molecular weight of 172.22 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl 2-methylbutanoate is sourced from PubChem (CID 59653814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).