1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate

C17H14O7 — CID 155681715

IUPAC1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
SMILESO=C(CCOc1ccc2c(c1)OCO2)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O7/c18-17(24-12-2-4-14-16(8-12)23-10-21-14)5-6-19-11-1-3-13-15(7-11)22-9-20-13/h1-4,7-8H,5-6,9-10H2
InChIKeyFNCPODTUDKGRDM-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.52
Rot. Bonds5

About 1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate

1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate (PubChem CID 155681715) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
PubChem CID155681715
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
SMILESO=C(CCOc1ccc2c(c1)OCO2)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O7/c18-17(24-12-2-4-14-16(8-12)23-10-21-14)5-6-19-11-1-3-13-15(7-11)22-9-20-13/h1-4,7-8H,5-6,9-10H2
InChIKeyFNCPODTUDKGRDM-UHFFFAOYSA-N
XLogP2.52
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate
CID 155681721
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
CID 7741611
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate
CID 24630531
1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate
CID 8766462
5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate
CID 167442601
1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate
CID 7913572
1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate
CID 8766455
1,3-benzodioxol-5-yl 3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate
CID 31038351
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
CID 8766460

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate (CID 155681715) is 1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate is O=C(CCOc1ccc2c(c1)OCO2)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate?
The InChIKey is FNCPODTUDKGRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c18-17(24-12-2-4-14-16(8-12)23-10-21-14)5-6-19-11-1-3-13-15(7-11)22-9-20-13/h1-4,7-8H,5-6,9-10H2.
What are the key properties of 1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate?
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate has a molecular weight of 330.29 g/mol, XLogP of 2.52, 5 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 3-(1,3-benzodioxol-5-yloxy)propanoate is sourced from PubChem (CID 155681715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).