ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate

C9H14O4 — CID 40787289

IUPACethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate
SMILESCCOC(=O)CC(=O)[C@@H]1CCCO1
InChIInChI=1S/C9H14O4/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h8H,2-6H2,1H3/t8-/m0/s1
InChIKeyDVSIOGDCWXTPTK-QMMMGPOBSA-N
MW186.21 g/mol
LogP0.69
Rot. Bonds4

About ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate

ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate (PubChem CID 40787289) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate
PubChem CID40787289
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate
SMILESCCOC(=O)CC(=O)[C@@H]1CCCO1
InChIInChI=1S/C9H14O4/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h8H,2-6H2,1H3/t8-/m0/s1
InChIKeyDVSIOGDCWXTPTK-QMMMGPOBSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.69
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 3-(1,3-dioxolan-2-yl)-3-oxopropanoate
CID 21296434
ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate
CID 103872319
(2S)-N-ethoxyoxolane-2-carboxamide
CID 103872070
ethyl 3-(oxane-2-carbonylamino)propanoate
CID 62213374
ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate
CID 65328489
diethyl carbonate;2-methyloxolane
CID 174662331
ethyl 3-hydroxy-3-(oxolan-2-yl)propanoate
CID 82837463
ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate
CID 63897751
3-methyl-1-(oxolan-2-yl)butan-1-one
CID 23514782
ethyl 3-(ethylamino)-3-(oxolan-2-yl)propanoate
CID 82837469
ethyl 2-[[(2R)-oxolan-2-yl]methoxy]acetate
CID 28940137
(2-ethoxy-2-oxoethyl) 2-(oxolan-2-yl)acetate
CID 78876031

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate (CID 40787289) is ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate is CCOC(=O)CC(=O)[C@@H]1CCCO1.
What is the InChIKey of ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate?
The InChIKey is DVSIOGDCWXTPTK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h8H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate?
ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate has a molecular weight of 186.21 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate is sourced from PubChem (CID 40787289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).