ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate

C26H44O10 — CID 58219222

IUPACethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)OCC(C2OC(C)(CC(C)C)OC2C2COC(C)(CCC(=O)OCC)O2)O1
InChIInChI=1S/C26H44O10/c1-8-29-20(27)10-12-24(5)31-15-18(33-24)22-23(36-26(7,35-22)14-17(3)4)19-16-32-25(6,34-19)13-11-21(28)30-9-2/h17-19,22-23H,8-16H2,1-7H3
InChIKeyNICXVJSTVGUMRN-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.48
Rot. Bonds12

About ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate

ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate (PubChem CID 58219222) has the molecular formula C26H44O10 and a molecular weight of 516.63 g/mol. Its IUPAC name is ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
PubChem CID58219222
Molecular FormulaC26H44O10
Molecular Weight516.63 g/mol
Exact Mass516.29
IUPAC Nameethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)OCC(C2OC(C)(CC(C)C)OC2C2COC(C)(CCC(=O)OCC)O2)O1
InChIInChI=1S/C26H44O10/c1-8-29-20(27)10-12-24(5)31-15-18(33-24)22-23(36-26(7,35-22)14-17(3)4)19-16-32-25(6,34-19)13-11-21(28)30-9-2/h17-19,22-23H,8-16H2,1-7H3
InChIKeyNICXVJSTVGUMRN-UHFFFAOYSA-N
XLogP3.48
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-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-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate (CID 58219222) is ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate is CCOC(=O)CCC1(C)OCC(C2OC(C)(CC(C)C)OC2C2COC(C)(CCC(=O)OCC)O2)O1.
What is the InChIKey of ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate?
The InChIKey is NICXVJSTVGUMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O10/c1-8-29-20(27)10-12-24(5)31-15-18(33-24)22-23(36-26(7,35-22)14-17(3)4)19-16-32-25(6,34-19)13-11-21(28)30-9-2/h17-19,22-23H,8-16H2,1-7H3.
What are the key properties of ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate?
ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate has a molecular weight of 516.63 g/mol, XLogP of 3.48, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate is sourced from PubChem (CID 58219222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).