bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate

C26H40O6 — CID 141457120

IUPACbis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
SMILESCC(C)C(C)C(C)COC(=O)C1Oc2ccccc2OC1C(=O)OCC(C)C(C)C(C)C
InChIInChI=1S/C26H40O6/c1-15(2)19(7)17(5)13-29-25(27)23-24(32-22-12-10-9-11-21(22)31-23)26(28)30-14-18(6)20(8)16(3)4/h9-12,15-20,23-24H,13-14H2,1-8H3
InChIKeyHIRLWBRVSWYSDT-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.14
Rot. Bonds10

About bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate

bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate (PubChem CID 141457120) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
PubChem CID141457120
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Namebis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
SMILESCC(C)C(C)C(C)COC(=O)C1Oc2ccccc2OC1C(=O)OCC(C)C(C)C(C)C
InChIInChI=1S/C26H40O6/c1-15(2)19(7)17(5)13-29-25(27)23-24(32-22-12-10-9-11-21(22)31-23)26(28)30-14-18(6)20(8)16(3)4/h9-12,15-20,23-24H,13-14H2,1-8H3
InChIKeyHIRLWBRVSWYSDT-UHFFFAOYSA-N
XLogP5.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate?
The IUPAC name of bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate (CID 141457120) is bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate.
What is the SMILES notation for bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate?
The canonical SMILES for bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate is CC(C)C(C)C(C)COC(=O)C1Oc2ccccc2OC1C(=O)OCC(C)C(C)C(C)C.
What is the InChIKey of bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate?
The InChIKey is HIRLWBRVSWYSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O6/c1-15(2)19(7)17(5)13-29-25(27)23-24(32-22-12-10-9-11-21(22)31-23)26(28)30-14-18(6)20(8)16(3)4/h9-12,15-20,23-24H,13-14H2,1-8H3.
What are the key properties of bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate?
bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate has a molecular weight of 448.60 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4-trimethylpentyl) 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate is sourced from PubChem (CID 141457120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).