ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate

C11H18O6 — CID 134862110

IUPACethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(O)C(=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O6/c1-5-15-9(13)11(4,14)8(12)7-6-16-10(2,3)17-7/h7,14H,5-6H2,1-4H3/t7-,11?/m1/s1
InChIKeyGWUICMOVHHDMAI-DKSCNQEISA-N
MW246.26 g/mol
LogP0.02
Rot. Bonds4

About ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate

ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate (PubChem CID 134862110) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate
PubChem CID134862110
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Nameethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(O)C(=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O6/c1-5-15-9(13)11(4,14)8(12)7-6-16-10(2,3)17-7/h7,14H,5-6H2,1-4H3/t7-,11?/m1/s1
InChIKeyGWUICMOVHHDMAI-DKSCNQEISA-N
XLogP0.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate (CID 134862110) is ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate is CCOC(=O)C(C)(O)C(=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate?
The InChIKey is GWUICMOVHHDMAI-DKSCNQEISA-N. The full InChI is InChI=1S/C11H18O6/c1-5-15-9(13)11(4,14)8(12)7-6-16-10(2,3)17-7/h7,14H,5-6H2,1-4H3/t7-,11?/m1/s1.
What are the key properties of ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate?
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate has a molecular weight of 246.26 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate is sourced from PubChem (CID 134862110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).