ethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate

C12H18O6 — CID 155932774

IUPACethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1OC(C)(C)O[C@H]1C(C)=O
InChIInChI=1S/C12H18O6/c1-5-16-9(15)6-8(14)11-10(7(2)13)17-12(3,4)18-11/h10-11H,5-6H2,1-4H3/t10-,11?/m0/s1
InChIKeyDKFIBEDGEPRQFS-VUWPPUDQSA-N
MW258.27 g/mol
LogP0.62
Rot. Bonds5

About ethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate

ethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate (PubChem CID 155932774) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate
PubChem CID155932774
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nameethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1OC(C)(C)O[C@H]1C(C)=O
InChIInChI=1S/C12H18O6/c1-5-16-9(15)6-8(14)11-10(7(2)13)17-12(3,4)18-11/h10-11H,5-6H2,1-4H3/t10-,11?/m0/s1
InChIKeyDKFIBEDGEPRQFS-VUWPPUDQSA-N
XLogP0.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.62
H-Bond Donors ≤ 50
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-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate (CID 155932774) is ethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate is CCOC(=O)CC(=O)C1OC(C)(C)O[C@H]1C(C)=O.
What is the InChIKey of ethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate?
The InChIKey is DKFIBEDGEPRQFS-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H18O6/c1-5-16-9(15)6-8(14)11-10(7(2)13)17-12(3,4)18-11/h10-11H,5-6H2,1-4H3/t10-,11?/m0/s1.
What are the key properties of ethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate?
ethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate has a molecular weight of 258.27 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate is sourced from PubChem (CID 155932774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).