dioctyl 1,3-benzodioxole-2,2-dicarboxylate

C25H38O6 — CID 139836518

IUPACdioctyl 1,3-benzodioxole-2,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCC)Oc2ccccc2O1
InChIInChI=1S/C25H38O6/c1-3-5-7-9-11-15-19-28-23(26)25(30-21-17-13-14-18-22(21)31-25)24(27)29-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyGEXLVHHCUORGRH-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.96
Rot. Bonds16

About dioctyl 1,3-benzodioxole-2,2-dicarboxylate

dioctyl 1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 139836518) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is dioctyl 1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl 1,3-benzodioxole-2,2-dicarboxylate
PubChem CID139836518
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Namedioctyl 1,3-benzodioxole-2,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCC)Oc2ccccc2O1
InChIInChI=1S/C25H38O6/c1-3-5-7-9-11-15-19-28-23(26)25(30-21-17-13-14-18-22(21)31-25)24(27)29-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyGEXLVHHCUORGRH-UHFFFAOYSA-N
XLogP5.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dipentyl fluorene-9,9-dicarboxylate
CID 126715860
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
octadecyl 2-methyloxirane-2-carboxylate
CID 86241443
hexyl benzoate
CID 23235
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of dioctyl 1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of dioctyl 1,3-benzodioxole-2,2-dicarboxylate (CID 139836518) is dioctyl 1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for dioctyl 1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for dioctyl 1,3-benzodioxole-2,2-dicarboxylate is CCCCCCCCOC(=O)C1(C(=O)OCCCCCCCC)Oc2ccccc2O1.
What is the InChIKey of dioctyl 1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is GEXLVHHCUORGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-3-5-7-9-11-15-19-28-23(26)25(30-21-17-13-14-18-22(21)31-25)24(27)29-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3.
What are the key properties of dioctyl 1,3-benzodioxole-2,2-dicarboxylate?
dioctyl 1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 434.57 g/mol, XLogP of 5.96, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 139836518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).