butyl 2-(1,3-benzodioxol-5-yloxy)acetate

C13H16O5 — CID 54941607

IUPACbutyl 2-(1,3-benzodioxol-5-yloxy)acetate
SMILESCCCCOC(=O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O5/c1-2-3-6-15-13(14)8-16-10-4-5-11-12(7-10)18-9-17-11/h4-5,7H,2-3,6,8-9H2,1H3
InChIKeyFSQNQCITHPVKDN-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.14
Rot. Bonds6

About butyl 2-(1,3-benzodioxol-5-yloxy)acetate

butyl 2-(1,3-benzodioxol-5-yloxy)acetate (PubChem CID 54941607) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is butyl 2-(1,3-benzodioxol-5-yloxy)acetate.

Molecular Properties

Compound Namebutyl 2-(1,3-benzodioxol-5-yloxy)acetate
PubChem CID54941607
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namebutyl 2-(1,3-benzodioxol-5-yloxy)acetate
SMILESCCCCOC(=O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O5/c1-2-3-6-15-13(14)8-16-10-4-5-11-12(7-10)18-9-17-11/h4-5,7H,2-3,6,8-9H2,1H3
InChIKeyFSQNQCITHPVKDN-UHFFFAOYSA-N
XLogP2.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(1,3-benzodioxol-5-yloxy)acetate?
The IUPAC name of butyl 2-(1,3-benzodioxol-5-yloxy)acetate (CID 54941607) is butyl 2-(1,3-benzodioxol-5-yloxy)acetate.
What is the SMILES notation for butyl 2-(1,3-benzodioxol-5-yloxy)acetate?
The canonical SMILES for butyl 2-(1,3-benzodioxol-5-yloxy)acetate is CCCCOC(=O)COc1ccc2c(c1)OCO2.
What is the InChIKey of butyl 2-(1,3-benzodioxol-5-yloxy)acetate?
The InChIKey is FSQNQCITHPVKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-3-6-15-13(14)8-16-10-4-5-11-12(7-10)18-9-17-11/h4-5,7H,2-3,6,8-9H2,1H3.
What are the key properties of butyl 2-(1,3-benzodioxol-5-yloxy)acetate?
butyl 2-(1,3-benzodioxol-5-yloxy)acetate has a molecular weight of 252.27 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1,3-benzodioxol-5-yloxy)acetate is sourced from PubChem (CID 54941607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).