1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate

C19H20O5 — CID 8766462

IUPAC1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccc(OCC(=O)Oc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20O5/c1-19(2,3)13-4-6-14(7-5-13)21-11-18(20)24-15-8-9-16-17(10-15)23-12-22-16/h4-10H,11-12H2,1-3H3
InChIKeyOVLNBUDFEFEAGL-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.70
Rot. Bonds4

About 1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate

1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate (PubChem CID 8766462) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate
PubChem CID8766462
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccc(OCC(=O)Oc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20O5/c1-19(2,3)13-4-6-14(7-5-13)21-11-18(20)24-15-8-9-16-17(10-15)23-12-22-16/h4-10H,11-12H2,1-3H3
InChIKeyOVLNBUDFEFEAGL-UHFFFAOYSA-N
XLogP3.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
CID 7741611
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate
CID 8766455
1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate
CID 7913572
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
CID 8766460
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 6-(1,3-benzodioxol-5-yloxy)hexanoate
CID 155681721
1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7741619
2-(4-tert-butylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 27761157

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate (CID 8766462) is 1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate is CC(C)(C)c1ccc(OCC(=O)Oc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate?
The InChIKey is OVLNBUDFEFEAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-19(2,3)13-4-6-14(7-5-13)21-11-18(20)24-15-8-9-16-17(10-15)23-12-22-16/h4-10H,11-12H2,1-3H3.
What are the key properties of 1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate?
1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate has a molecular weight of 328.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 8766462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).