ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate

C8H12O5 — CID 21296434

IUPACethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1OCCO1
InChIInChI=1S/C8H12O5/c1-2-11-7(10)5-6(9)8-12-3-4-13-8/h8H,2-5H2,1H3
InChIKeyMWPGUGSKBWXHDD-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.12
Rot. Bonds4

About ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate

ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate (PubChem CID 21296434) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate
PubChem CID21296434
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Nameethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1OCCO1
InChIInChI=1S/C8H12O5/c1-2-11-7(10)5-6(9)8-12-3-4-13-8/h8H,2-5H2,1H3
InChIKeyMWPGUGSKBWXHDD-UHFFFAOYSA-N
XLogP-0.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate
CID 40787289
ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate
CID 117058558
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanoate
CID 22059352
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate
CID 59412172
ethyl 2-(1,4-dioxan-2-ylmethylamino)acetate
CID 61025111
ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate
CID 143189050

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate (CID 21296434) is ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate is CCOC(=O)CC(=O)C1OCCO1.
What is the InChIKey of ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate?
The InChIKey is MWPGUGSKBWXHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-2-11-7(10)5-6(9)8-12-3-4-13-8/h8H,2-5H2,1H3.
What are the key properties of ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate?
ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate has a molecular weight of 188.18 g/mol, XLogP of -0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate is sourced from PubChem (CID 21296434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).