ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate

C10H16O5 — CID 78099434

IUPACethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CC1COC(C)(C)O1
InChIInChI=1S/C10H16O5/c1-4-13-9(12)8(11)5-7-6-14-10(2,3)15-7/h7H,4-6H2,1-3H3
InChIKeyQOEBQPHGJGOOLE-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.66
Rot. Bonds4

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

ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate (PubChem CID 78099434) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate
PubChem CID78099434
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CC1COC(C)(C)O1
InChIInChI=1S/C10H16O5/c1-4-13-9(12)8(11)5-7-6-14-10(2,3)15-7/h7H,4-6H2,1-3H3
InChIKeyQOEBQPHGJGOOLE-UHFFFAOYSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.66
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

ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 129410617
ethyl 3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 11088377
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate
CID 132576255
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethyl]amino]acetate
CID 132839018
dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate
CID 75090382
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-ethoxyacetamide
CID 103762450
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane
CID 142383371
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylsulfanylacetate
CID 144775228
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 91593989

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate (CID 78099434) is ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate is CCOC(=O)C(=O)CC1COC(C)(C)O1.
What is the InChIKey of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate?
The InChIKey is QOEBQPHGJGOOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-13-9(12)8(11)5-7-6-14-10(2,3)15-7/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate?
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate has a molecular weight of 216.23 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate is sourced from PubChem (CID 78099434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).