1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate

C20H20O7 — CID 155681721

IUPAC1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate
SMILESO=C(CCCCCOc1ccc2c(c1)OCO2)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O7/c21-20(27-15-6-8-17-19(11-15)26-13-24-17)4-2-1-3-9-22-14-5-7-16-18(10-14)25-12-23-16/h5-8,10-11H,1-4,9,12-13H2
InChIKeyYFDJEKICFHKHBH-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.69
Rot. Bonds8

About 1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate

1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate (PubChem CID 155681721) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate
PubChem CID155681721
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate
SMILESO=C(CCCCCOc1ccc2c(c1)OCO2)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O7/c21-20(27-15-6-8-17-19(11-15)26-13-24-17)4-2-1-3-9-22-14-5-7-16-18(10-14)25-12-23-16/h5-8,10-11H,1-4,9,12-13H2
InChIKeyYFDJEKICFHKHBH-UHFFFAOYSA-N
XLogP3.69
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate
CID 167442601
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
CID 7741611
1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate
CID 24630531
1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate
CID 8766462
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
5-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
CID 62452164
10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate
CID 91715105
1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate
CID 7913572
1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate
CID 8766455

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate?
The IUPAC name of 1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate (CID 155681721) is 1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate is O=C(CCCCCOc1ccc2c(c1)OCO2)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate?
The InChIKey is YFDJEKICFHKHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c21-20(27-15-6-8-17-19(11-15)26-13-24-17)4-2-1-3-9-22-14-5-7-16-18(10-14)25-12-23-16/h5-8,10-11H,1-4,9,12-13H2.
What are the key properties of 1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate?
1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate has a molecular weight of 372.37 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate is sourced from PubChem (CID 155681721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).