ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate

C8H10O5 — CID 123706574

IUPACethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CC1=COCO1
InChIInChI=1S/C8H10O5/c1-2-12-8(10)7(9)3-6-4-11-5-13-6/h4H,2-3,5H2,1H3
InChIKeyXYIPGUWHCWKGOO-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.35
Rot. Bonds4

About ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate

ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate (PubChem CID 123706574) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate
PubChem CID123706574
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Nameethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CC1=COCO1
InChIInChI=1S/C8H10O5/c1-2-12-8(10)7(9)3-6-4-11-5-13-6/h4H,2-3,5H2,1H3
InChIKeyXYIPGUWHCWKGOO-UHFFFAOYSA-N
XLogP0.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate
CID 101441266
ethyl 3-(furan-3-yl)-2-oxopropanoate
CID 54299973
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
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ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate
CID 18370505
ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate
CID 58736945
ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574
CID 159370772
CID 159370772
potassium 2-ethoxy-2-oxoacetate
CID 23678856
ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate
CID 83826150
diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 5254678
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate (CID 123706574) is ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate is CCOC(=O)C(=O)CC1=COCO1.
What is the InChIKey of ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate?
The InChIKey is XYIPGUWHCWKGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-2-12-8(10)7(9)3-6-4-11-5-13-6/h4H,2-3,5H2,1H3.
What are the key properties of ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate?
ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate has a molecular weight of 186.16 g/mol, XLogP of 0.35, 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-dioxol-4-yl)-2-oxopropanoate is sourced from PubChem (CID 123706574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).