1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane

C39H80O19 — CID 20810643

IUPAC1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane
SMILESCOCCOCCOCCOCC(COCCOCCOCCOC)OCC(COC)COC(COCCOCCOCCOC)COCCOCCOCCOC
InChIInChI=1S/C39H80O19/c1-40-6-10-45-14-18-49-22-26-53-33-38(34-54-27-23-50-19-15-46-11-7-41-2)57-31-37(30-44-5)32-58-39(35-55-28-24-51-20-16-47-12-8-42-3)36-56-29-25-52-21-17-48-13-9-43-4/h37-39H,6-36H2,1-5H3
InChIKeyRPGRWIWBDTZUAX-UHFFFAOYSA-N
MW853.05 g/mol
LogP0.80
Rot. Bonds52

About 1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane

1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane (PubChem CID 20810643) has the molecular formula C39H80O19 and a molecular weight of 853.05 g/mol. Its IUPAC name is 1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane.

Molecular Properties

Compound Name1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane
PubChem CID20810643
Molecular FormulaC39H80O19
Molecular Weight853.05 g/mol
Exact Mass852.53
IUPAC Name1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane
SMILESCOCCOCCOCCOCC(COCCOCCOCCOC)OCC(COC)COC(COCCOCCOCCOC)COCCOCCOCCOC
InChIInChI=1S/C39H80O19/c1-40-6-10-45-14-18-49-22-26-53-33-38(34-54-27-23-50-19-15-46-11-7-41-2)57-31-37(30-44-5)32-58-39(35-55-28-24-51-20-16-47-12-8-42-3)36-56-29-25-52-21-17-48-13-9-43-4/h37-39H,6-36H2,1-5H3
InChIKeyRPGRWIWBDTZUAX-UHFFFAOYSA-N
XLogP0.80
TPSA175.37 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds52
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.05
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane?
The IUPAC name of 1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane (CID 20810643) is 1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane.
What is the SMILES notation for 1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane?
The canonical SMILES for 1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane is COCCOCCOCCOCC(COCCOCCOCCOC)OCC(COC)COC(COCCOCCOCCOC)COCCOCCOCCOC.
What is the InChIKey of 1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane?
The InChIKey is RPGRWIWBDTZUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80O19/c1-40-6-10-45-14-18-49-22-26-53-33-38(34-54-27-23-50-19-15-46-11-7-41-2)57-31-37(30-44-5)32-58-39(35-55-28-24-51-20-16-47-12-8-42-3)36-56-29-25-52-21-17-48-13-9-43-4/h37-39H,6-36H2,1-5H3.
What are the key properties of 1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane?
1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane has a molecular weight of 853.05 g/mol, XLogP of 0.80, 52 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxy]-2-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yloxymethyl]-3-methoxypropane is sourced from PubChem (CID 20810643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).