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

C13H18O5 — CID 85369764

IUPACmethyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCCC1(CC)OC2CC(C(=O)OC)=CC(=O)C2O1
InChIInChI=1S/C13H18O5/c1-4-13(5-2)17-10-7-8(12(15)16-3)6-9(14)11(10)18-13/h6,10-11H,4-5,7H2,1-3H3
InChIKeySHUJAAHDFMRHQF-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.36
Rot. Bonds3

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

methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 85369764) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID85369764
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCCC1(CC)OC2CC(C(=O)OC)=CC(=O)C2O1
InChIInChI=1S/C13H18O5/c1-4-13(5-2)17-10-7-8(12(15)16-3)6-9(14)11(10)18-13/h6,10-11H,4-5,7H2,1-3H3
InChIKeySHUJAAHDFMRHQF-UHFFFAOYSA-N
XLogP1.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate (CID 85369764) is methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate is CCC1(CC)OC2CC(C(=O)OC)=CC(=O)C2O1.
What is the InChIKey of methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is SHUJAAHDFMRHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-13(5-2)17-10-7-8(12(15)16-3)6-9(14)11(10)18-13/h6,10-11H,4-5,7H2,1-3H3.
What are the key properties of methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 85369764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).