5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate

C20H20O7 — CID 167442601

IUPAC5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCCCCCOc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O7/c21-20(14-4-6-16-18(10-14)26-12-24-16)23-9-3-1-2-8-22-15-5-7-17-19(11-15)27-13-25-17/h4-7,10-11H,1-3,8-9,12-13H2
InChIKeyMEYRZHPTXVAGJK-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.55
Rot. Bonds8

About 5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate

5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate (PubChem CID 167442601) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate
PubChem CID167442601
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCCCCCOc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O7/c21-20(14-4-6-16-18(10-14)26-12-24-16)23-9-3-1-2-8-22-15-5-7-17-19(11-15)27-13-25-17/h4-7,10-11H,1-3,8-9,12-13H2
InChIKeyMEYRZHPTXVAGJK-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate
CID 155681721
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate
CID 8012704
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate
CID 2605671
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
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
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
2-(1,3-benzodioxol-5-yloxy)-1-(4-methylphenyl)ethanone
CID 38114433

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of 5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate (CID 167442601) is 5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate is O=C(OCCCCCOc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is MEYRZHPTXVAGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c21-20(14-4-6-16-18(10-14)26-12-24-16)23-9-3-1-2-8-22-15-5-7-17-19(11-15)27-13-25-17/h4-7,10-11H,1-3,8-9,12-13H2.
What are the key properties of 5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate?
5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 372.37 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 167442601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).