bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate

C21H30O6 — CID 54423481

IUPACbis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate
SMILESCC(C)(C)CCOC(=O)C1(C(=O)OCCC(C)(C)C)Oc2ccccc2O1
InChIInChI=1S/C21H30O6/c1-19(2,3)11-13-24-17(22)21(18(23)25-14-12-20(4,5)6)26-15-9-7-8-10-16(15)27-21/h7-10H,11-14H2,1-6H3
InChIKeyWCLGQLXCGUZBRZ-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.11
Rot. Bonds6

About bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate

bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 54423481) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namebis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate
PubChem CID54423481
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Namebis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate
SMILESCC(C)(C)CCOC(=O)C1(C(=O)OCCC(C)(C)C)Oc2ccccc2O1
InChIInChI=1S/C21H30O6/c1-19(2,3)11-13-24-17(22)21(18(23)25-14-12-20(4,5)6)26-15-9-7-8-10-16(15)27-21/h7-10H,11-14H2,1-6H3
InChIKeyWCLGQLXCGUZBRZ-UHFFFAOYSA-N
XLogP4.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate (CID 54423481) is bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate is CC(C)(C)CCOC(=O)C1(C(=O)OCCC(C)(C)C)Oc2ccccc2O1.
What is the InChIKey of bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is WCLGQLXCGUZBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-19(2,3)11-13-24-17(22)21(18(23)25-14-12-20(4,5)6)26-15-9-7-8-10-16(15)27-21/h7-10H,11-14H2,1-6H3.
What are the key properties of bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate?
bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 54423481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).