[2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate

C22H38O7 — CID 15728723

IUPAC[2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(COCOCCOC)C1=CC(=O)OC1
InChIInChI=1S/C22H38O7/c1-3-4-5-6-7-8-9-10-11-12-21(23)29-20(19-15-22(24)28-16-19)17-27-18-26-14-13-25-2/h15,20H,3-14,16-18H2,1-2H3
InChIKeyBWQQQOZBLJNHMG-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.94
Rot. Bonds19

About [2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate

[2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate (PubChem CID 15728723) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is [2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate.

Molecular Properties

Compound Name[2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate
PubChem CID15728723
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name[2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(COCOCCOC)C1=CC(=O)OC1
InChIInChI=1S/C22H38O7/c1-3-4-5-6-7-8-9-10-11-12-21(23)29-20(19-15-22(24)28-16-19)17-27-18-26-14-13-25-2/h15,20H,3-14,16-18H2,1-2H3
InChIKeyBWQQQOZBLJNHMG-UHFFFAOYSA-N
XLogP3.94
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate?
The IUPAC name of [2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate (CID 15728723) is [2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate.
What is the SMILES notation for [2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate?
The canonical SMILES for [2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate is CCCCCCCCCCCC(=O)OC(COCOCCOC)C1=CC(=O)OC1.
What is the InChIKey of [2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate?
The InChIKey is BWQQQOZBLJNHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-3-4-5-6-7-8-9-10-11-12-21(23)29-20(19-15-22(24)28-16-19)17-27-18-26-14-13-25-2/h15,20H,3-14,16-18H2,1-2H3.
What are the key properties of [2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate?
[2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate has a molecular weight of 414.54 g/mol, XLogP of 3.94, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate is sourced from PubChem (CID 15728723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).