5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole

C24H40O8 — CID 21350

IUPAC5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole
SMILESCCCCOCCOCCOC(OCCOCCOCCCC)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H40O8/c1-3-5-9-25-11-13-27-15-17-29-24(21-7-8-22-23(19-21)32-20-31-22)30-18-16-28-14-12-26-10-6-4-2/h7-8,19,24H,3-6,9-18,20H2,1-2H3
InChIKeyXNRCGJVOJYKMSA-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.11
Rot. Bonds21

About 5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole

5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole (PubChem CID 21350) has the molecular formula C24H40O8 and a molecular weight of 456.58 g/mol. Its IUPAC name is 5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole
PubChem CID21350
Molecular FormulaC24H40O8
Molecular Weight456.58 g/mol
Exact Mass456.27
IUPAC Name5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole
SMILESCCCCOCCOCCOC(OCCOCCOCCCC)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H40O8/c1-3-5-9-25-11-13-27-15-17-29-24(21-7-8-22-23(19-21)32-20-31-22)30-18-16-28-14-12-26-10-6-4-2/h7-8,19,24H,3-6,9-18,20H2,1-2H3
InChIKeyXNRCGJVOJYKMSA-UHFFFAOYSA-N
XLogP4.11
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Piperonyl Butoxide
CID 5794
Safrole
CID 5144
Isosafrole
CID 637796
Myristicin
CID 4276
Piperonyl acetate
CID 9473
Apiole
CID 10659
Coniferin
CID 5280372
alpha-Ethenyl-1,3-benzodioxole-5-methanol
CID 21268
Piperonyl alcohol
CID 10322
Dihydrosafrole
CID 7197
Dillapiol
CID 10231
(+)-Dihydromethysticin
CID 88308

Frequently Asked Questions

What is the IUPAC name of 5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole?
The IUPAC name of 5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole (CID 21350) is 5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole is CCCCOCCOCCOC(OCCOCCOCCCC)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole?
The InChIKey is XNRCGJVOJYKMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O8/c1-3-5-9-25-11-13-27-15-17-29-24(21-7-8-22-23(19-21)32-20-31-22)30-18-16-28-14-12-26-10-6-4-2/h7-8,19,24H,3-6,9-18,20H2,1-2H3.
What are the key properties of 5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole?
5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole has a molecular weight of 456.58 g/mol, XLogP of 4.11, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis[2-(2-butoxyethoxy)ethoxy]methyl]-1,3-benzodioxole is sourced from PubChem (CID 21350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).