dinonyl cyclohexene-1,2-dicarboxylate

C26H46O4 — CID 101298196

IUPACdinonyl cyclohexene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCCC)CCCC1
InChIInChI=1S/C26H46O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyXWZIQCUSXWSRNB-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.44
Rot. Bonds18

About dinonyl cyclohexene-1,2-dicarboxylate

dinonyl cyclohexene-1,2-dicarboxylate (PubChem CID 101298196) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is dinonyl cyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namedinonyl cyclohexene-1,2-dicarboxylate
PubChem CID101298196
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namedinonyl cyclohexene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCCC)CCCC1
InChIInChI=1S/C26H46O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyXWZIQCUSXWSRNB-UHFFFAOYSA-N
XLogP7.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dinonyl cyclohexene-1,2-dicarboxylate?
The IUPAC name of dinonyl cyclohexene-1,2-dicarboxylate (CID 101298196) is dinonyl cyclohexene-1,2-dicarboxylate.
What is the SMILES notation for dinonyl cyclohexene-1,2-dicarboxylate?
The canonical SMILES for dinonyl cyclohexene-1,2-dicarboxylate is CCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCCC)CCCC1.
What is the InChIKey of dinonyl cyclohexene-1,2-dicarboxylate?
The InChIKey is XWZIQCUSXWSRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of dinonyl cyclohexene-1,2-dicarboxylate?
dinonyl cyclohexene-1,2-dicarboxylate has a molecular weight of 422.65 g/mol, XLogP of 7.44, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinonyl cyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 101298196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).