ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate

C22H36O9 — CID 58219221

IUPACethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)OCC(C2OC(C)(C)OC2C2COC(C)(CCC(C)=O)O2)O1
InChIInChI=1S/C22H36O9/c1-7-25-17(24)9-11-22(6)27-13-16(29-22)19-18(30-20(3,4)31-19)15-12-26-21(5,28-15)10-8-14(2)23/h15-16,18-19H,7-13H2,1-6H3
InChIKeyILLCHQKIAZQXNT-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.48
Rot. Bonds9

About ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate

ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate (PubChem CID 58219221) has the molecular formula C22H36O9 and a molecular weight of 444.52 g/mol. Its IUPAC name is ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
PubChem CID58219221
Molecular FormulaC22H36O9
Molecular Weight444.52 g/mol
Exact Mass444.24
IUPAC Nameethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)OCC(C2OC(C)(C)OC2C2COC(C)(CCC(C)=O)O2)O1
InChIInChI=1S/C22H36O9/c1-7-25-17(24)9-11-22(6)27-13-16(29-22)19-18(30-20(3,4)31-19)15-12-26-21(5,28-15)10-8-14(2)23/h15-16,18-19H,7-13H2,1-6H3
InChIKeyILLCHQKIAZQXNT-UHFFFAOYSA-N
XLogP2.48
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate (CID 58219221) is ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate is CCOC(=O)CCC1(C)OCC(C2OC(C)(C)OC2C2COC(C)(CCC(C)=O)O2)O1.
What is the InChIKey of ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate?
The InChIKey is ILLCHQKIAZQXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O9/c1-7-25-17(24)9-11-22(6)27-13-16(29-22)19-18(30-20(3,4)31-19)15-12-26-21(5,28-15)10-8-14(2)23/h15-16,18-19H,7-13H2,1-6H3.
What are the key properties of ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate?
ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate has a molecular weight of 444.52 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate is sourced from PubChem (CID 58219221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).