methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate

C11H14O5 — CID 22081803

IUPACmethyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=CC(=O)C2OC(C)(C)OC2C1
InChIInChI=1S/C11H14O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h4,8-9H,5H2,1-3H3
InChIKeyDDUDKBIBHSVYFY-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.58
Rot. Bonds1

About methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate

methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 22081803) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID22081803
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=CC(=O)C2OC(C)(C)OC2C1
InChIInChI=1S/C11H14O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h4,8-9H,5H2,1-3H3
InChIKeyDDUDKBIBHSVYFY-UHFFFAOYSA-N
XLogP0.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate (CID 22081803) is methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate is COC(=O)C1=CC(=O)C2OC(C)(C)OC2C1.
What is the InChIKey of methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is DDUDKBIBHSVYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h4,8-9H,5H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 22081803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).