2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane

C44H82O16S2 — CID 141395046

IUPAC2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane
SMILESCCC(OCCSC(COC(CC)OC1(CC)OCC(C)O1)CSC(COC(CC)OC1(CC)OCC(C)O1)COC(CC)OC1(CC)OCC(C)O1)OC1(CC)OCC(C)O1
InChIInChI=1S/C44H82O16S2/c1-13-37(57-41(17-5)49-23-31(9)53-41)45-21-22-61-36(29-48-40(16-4)60-44(20-8)52-26-34(12)56-44)30-62-35(27-46-38(14-2)58-42(18-6)50-24-32(10)54-42)28-47-39(15-3)59-43(19-7)51-25-33(11)55-43/h31-40H,13-30H2,1-12H3
InChIKeyRACLJDIZWDGMKN-UHFFFAOYSA-N
MW931.26 g/mol
LogP8.26
Rot. Bonds33

About 2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane

2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane (PubChem CID 141395046) has the molecular formula C44H82O16S2 and a molecular weight of 931.26 g/mol. Its IUPAC name is 2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane
PubChem CID141395046
Molecular FormulaC44H82O16S2
Molecular Weight931.26 g/mol
Exact Mass930.50
IUPAC Name2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane
SMILESCCC(OCCSC(COC(CC)OC1(CC)OCC(C)O1)CSC(COC(CC)OC1(CC)OCC(C)O1)COC(CC)OC1(CC)OCC(C)O1)OC1(CC)OCC(C)O1
InChIInChI=1S/C44H82O16S2/c1-13-37(57-41(17-5)49-23-31(9)53-41)45-21-22-61-36(29-48-40(16-4)60-44(20-8)52-26-34(12)56-44)30-62-35(27-46-38(14-2)58-42(18-6)50-24-32(10)54-42)28-47-39(15-3)59-43(19-7)51-25-33(11)55-43/h31-40H,13-30H2,1-12H3
InChIKeyRACLJDIZWDGMKN-UHFFFAOYSA-N
XLogP8.26
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.26
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane?
The IUPAC name of 2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane (CID 141395046) is 2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane?
The canonical SMILES for 2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane is CCC(OCCSC(COC(CC)OC1(CC)OCC(C)O1)CSC(COC(CC)OC1(CC)OCC(C)O1)COC(CC)OC1(CC)OCC(C)O1)OC1(CC)OCC(C)O1.
What is the InChIKey of 2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane?
The InChIKey is RACLJDIZWDGMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O16S2/c1-13-37(57-41(17-5)49-23-31(9)53-41)45-21-22-61-36(29-48-40(16-4)60-44(20-8)52-26-34(12)56-44)30-62-35(27-46-38(14-2)58-42(18-6)50-24-32(10)54-42)28-47-39(15-3)59-43(19-7)51-25-33(11)55-43/h31-40H,13-30H2,1-12H3.
What are the key properties of 2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane?
2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane has a molecular weight of 931.26 g/mol, XLogP of 8.26, 33 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[1,3-bis[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]propan-2-ylsulfanyl]-2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]propoxy]propoxy]-2-ethyl-4-methyl-1,3-dioxolane is sourced from PubChem (CID 141395046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).