methyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate

C12H16O5 — CID 163033791

IUPACmethyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate
SMILESCOC(=O)CC12C=CC(=O)CC1OC(C)(C)O2
InChIInChI=1S/C12H16O5/c1-11(2)16-9-6-8(13)4-5-12(9,17-11)7-10(14)15-3/h4-5,9H,6-7H2,1-3H3
InChIKeyRILPFFNPAKGKIG-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.97
Rot. Bonds2

About methyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate

methyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate (PubChem CID 163033791) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate
PubChem CID163033791
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate
SMILESCOC(=O)CC12C=CC(=O)CC1OC(C)(C)O2
InChIInChI=1S/C12H16O5/c1-11(2)16-9-6-8(13)4-5-12(9,17-11)7-10(14)15-3/h4-5,9H,6-7H2,1-3H3
InChIKeyRILPFFNPAKGKIG-UHFFFAOYSA-N
XLogP0.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate?
The IUPAC name of methyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate (CID 163033791) is methyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate.
What is the SMILES notation for methyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate?
The canonical SMILES for methyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate is COC(=O)CC12C=CC(=O)CC1OC(C)(C)O2.
What is the InChIKey of methyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate?
The InChIKey is RILPFFNPAKGKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-11(2)16-9-6-8(13)4-5-12(9,17-11)7-10(14)15-3/h4-5,9H,6-7H2,1-3H3.
What are the key properties of methyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate?
methyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate has a molecular weight of 240.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl)acetate is sourced from PubChem (CID 163033791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).