propyl 2,2-diethyl-3-oxobutanoate

C11H20O3 — CID 20810011

IUPACpropyl 2,2-diethyl-3-oxobutanoate
SMILESCCCOC(=O)C(CC)(CC)C(C)=O
InChIInChI=1S/C11H20O3/c1-5-8-14-10(13)11(6-2,7-3)9(4)12/h5-8H2,1-4H3
InChIKeyQPMBFVIOJJHKQU-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds6

About propyl 2,2-diethyl-3-oxobutanoate

propyl 2,2-diethyl-3-oxobutanoate (PubChem CID 20810011) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is propyl 2,2-diethyl-3-oxobutanoate.

Molecular Properties

Compound Namepropyl 2,2-diethyl-3-oxobutanoate
PubChem CID20810011
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namepropyl 2,2-diethyl-3-oxobutanoate
SMILESCCCOC(=O)C(CC)(CC)C(C)=O
InChIInChI=1S/C11H20O3/c1-5-8-14-10(13)11(6-2,7-3)9(4)12/h5-8H2,1-4H3
InChIKeyQPMBFVIOJJHKQU-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
propyl (2S)-2-amino-2-methylbutanoate
CID 92977098
propyl 2,2-difluorobutanoate
CID 88537819
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
propyl 2-amino-2-methylpropanoate;hydrochloride
CID 134284248
2-ethyl-2-heptadecoxycarbonylbutanoic acid
CID 22468239
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829

Frequently Asked Questions

What is the IUPAC name of propyl 2,2-diethyl-3-oxobutanoate?
The IUPAC name of propyl 2,2-diethyl-3-oxobutanoate (CID 20810011) is propyl 2,2-diethyl-3-oxobutanoate.
What is the SMILES notation for propyl 2,2-diethyl-3-oxobutanoate?
The canonical SMILES for propyl 2,2-diethyl-3-oxobutanoate is CCCOC(=O)C(CC)(CC)C(C)=O.
What is the InChIKey of propyl 2,2-diethyl-3-oxobutanoate?
The InChIKey is QPMBFVIOJJHKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-8-14-10(13)11(6-2,7-3)9(4)12/h5-8H2,1-4H3.
What are the key properties of propyl 2,2-diethyl-3-oxobutanoate?
propyl 2,2-diethyl-3-oxobutanoate has a molecular weight of 200.28 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,2-diethyl-3-oxobutanoate is sourced from PubChem (CID 20810011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).