tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate

C16H22O4 — CID 86690732

IUPACtert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1cccc2c1COC(C)(C)O2
InChIInChI=1S/C16H22O4/c1-15(2,3)20-14(17)9-11-7-6-8-13-12(11)10-18-16(4,5)19-13/h6-8H,9-10H2,1-5H3
InChIKeyFCVBVHTVZXQQQJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate

tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate (PubChem CID 86690732) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate
PubChem CID86690732
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nametert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1cccc2c1COC(C)(C)O2
InChIInChI=1S/C16H22O4/c1-15(2,3)20-14(17)9-11-7-6-8-13-12(11)10-18-16(4,5)19-13/h6-8H,9-10H2,1-5H3
InChIKeyFCVBVHTVZXQQQJ-UHFFFAOYSA-N
XLogP3.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate?
The IUPAC name of tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate (CID 86690732) is tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate?
The canonical SMILES for tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate is CC(C)(C)OC(=O)Cc1cccc2c1COC(C)(C)O2.
What is the InChIKey of tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate?
The InChIKey is FCVBVHTVZXQQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-15(2,3)20-14(17)9-11-7-6-8-13-12(11)10-18-16(4,5)19-13/h6-8H,9-10H2,1-5H3.
What are the key properties of tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate?
tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate has a molecular weight of 278.35 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate is sourced from PubChem (CID 86690732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).