ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate

C12H20O4 — CID 135077665

IUPACethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](CC=O)C[C@@H]1CCCCO1
InChIInChI=1S/C12H20O4/c1-2-15-12(14)10(6-7-13)9-11-5-3-4-8-16-11/h7,10-11H,2-6,8-9H2,1H3/t10-,11-/m0/s1
InChIKeyJQCFDVSMCSUHSB-QWRGUYRKSA-N
MW228.29 g/mol
LogP1.71
Rot. Bonds6

About ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate

ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate (PubChem CID 135077665) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate
PubChem CID135077665
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](CC=O)C[C@@H]1CCCCO1
InChIInChI=1S/C12H20O4/c1-2-15-12(14)10(6-7-13)9-11-5-3-4-8-16-11/h7,10-11H,2-6,8-9H2,1H3/t10-,11-/m0/s1
InChIKeyJQCFDVSMCSUHSB-QWRGUYRKSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-Methylundecan-5-olide
CID 21778193
10-Methyldodecan-5-olide
CID 21778196
6-Ethyltetrahydro-3,5-dimethyl-2H-pyran-2-one
CID 14015767
(3s,5r,6s)-3,5-Dimethyl-6-(methylethyl)-3,4,5,6-tetrahydropyran-2-one
CID 10012333
Invictolide
CID 190558
5-Methyl-6-(propan-2-yl)oxan-2-one
CID 13876854
(3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one
CID 13494127
3,6,7-Tri-epi-invictolide
CID 13494133
Chermesiterpenoid B
CID 156581947
2-(5-Decyl-2-oxooxolan-3-yl)acetaldehyde
CID 162820242
(4s,5s)-4-Methyl-5-decanolide
CID 11194730
3,6-Diethyltetrahydro-2H-pyran-2-one
CID 11309642

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate (CID 135077665) is ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate is CCOC(=O)[C@@H](CC=O)C[C@@H]1CCCCO1.
What is the InChIKey of ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate?
The InChIKey is JQCFDVSMCSUHSB-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-15-12(14)10(6-7-13)9-11-5-3-4-8-16-11/h7,10-11H,2-6,8-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate?
ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate has a molecular weight of 228.29 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate is sourced from PubChem (CID 135077665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).