ethyl 2-(oxan-2-yl)-3-oxobutanoate

C11H18O4 — CID 12000322

IUPACethyl 2-(oxan-2-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1CCCCO1
InChIInChI=1S/C11H18O4/c1-3-14-11(13)10(8(2)12)9-6-4-5-7-15-9/h9-10H,3-7H2,1-2H3
InChIKeyYKIJMZDYHJTPAR-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.32
Rot. Bonds4

About ethyl 2-(oxan-2-yl)-3-oxobutanoate

ethyl 2-(oxan-2-yl)-3-oxobutanoate (PubChem CID 12000322) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2-(oxan-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(oxan-2-yl)-3-oxobutanoate
PubChem CID12000322
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 2-(oxan-2-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1CCCCO1
InChIInChI=1S/C11H18O4/c1-3-14-11(13)10(8(2)12)9-6-4-5-7-15-9/h9-10H,3-7H2,1-2H3
InChIKeyYKIJMZDYHJTPAR-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.32
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

Ethyl 2-acetyloctanoate
CID 121790
Ethyl 2-oxocyclohexanecarboxylate
CID 95543
2-Propanone, 1-(tetrahydro-4-methyl-2H-pyran-2-yl)-
CID 89285
Diethyl hexylmalonate
CID 79385
Diethyl pentylmalonate
CID 80167
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Diethyl tetradecylpropanedioate
CID 252353
Ethyl 5-methyl-2-oxocyclohexane-1-carboxylate
CID 458119
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Diethyl 2-tridecylpropanedioate
CID 56676753
Diethyl 2-pentadecylpropanedioate
CID 56676754
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
CID 10313564

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxan-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(oxan-2-yl)-3-oxobutanoate (CID 12000322) is ethyl 2-(oxan-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(oxan-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(oxan-2-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)C1CCCCO1.
What is the InChIKey of ethyl 2-(oxan-2-yl)-3-oxobutanoate?
The InChIKey is YKIJMZDYHJTPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-14-11(13)10(8(2)12)9-6-4-5-7-15-9/h9-10H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(oxan-2-yl)-3-oxobutanoate?
ethyl 2-(oxan-2-yl)-3-oxobutanoate has a molecular weight of 214.26 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxan-2-yl)-3-oxobutanoate is sourced from PubChem (CID 12000322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).