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

C12H20O4 — CID 15304158

IUPACethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate
SMILESCCOC(=O)C(CC1CCCCO1)C(C)=O
InChIInChI=1S/C12H20O4/c1-3-15-12(14)11(9(2)13)8-10-6-4-5-7-16-10/h10-11H,3-8H2,1-2H3
InChIKeySNDKHBJRHNIBMJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.71
Rot. Bonds5

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

ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate (PubChem CID 15304158) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate
PubChem CID15304158
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate
SMILESCCOC(=O)C(CC1CCCCO1)C(C)=O
InChIInChI=1S/C12H20O4/c1-3-15-12(14)11(9(2)13)8-10-6-4-5-7-16-10/h10-11H,3-8H2,1-2H3
InChIKeySNDKHBJRHNIBMJ-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.71
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-methoxy-3-(oxan-2-yl)propanoate
CID 10727451
ethyl 2-hydroxy-3-(oxolan-2-yl)propanoate
CID 11788721
ethyl (2R)-4-oxo-2-[[(2S)-oxolan-2-yl]methyl]butanoate
CID 135077669
3-fluoro-4-(oxan-2-yl)butan-2-one
CID 105435805
ethyl 2-[2-(oxacyclononadec-2-yl)ethyl]hexanoate
CID 173129378
ethyl 2-(oxepan-2-yl)acetate
CID 14174537
(2R)-2-amino-3-(oxan-2-yl)propanoic acid
CID 106702780
dipropan-2-yl 2-(oxolan-2-ylmethyl)propanedioate
CID 103972667
ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate
CID 91484828
ethyl 3-oxo-2-(oxolan-2-yl)butanoate
CID 14416095
ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate
CID 114784517
oxan-2-ylmethyl 2-methylbutanoate
CID 78836820

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate (CID 15304158) is ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate is CCOC(=O)C(CC1CCCCO1)C(C)=O.
What is the InChIKey of ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate?
The InChIKey is SNDKHBJRHNIBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-15-12(14)11(9(2)13)8-10-6-4-5-7-16-10/h10-11H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate?
ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate has a molecular weight of 228.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate is sourced from PubChem (CID 15304158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).