dinonyl hexanedioate

C24H46O4 — CID 9029

IUPACdinonyl hexanedioate
SMILESCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C24H46O4/c1-3-5-7-9-11-13-17-21-27-23(25)19-15-16-20-24(26)28-22-18-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyWIYAGHSNPUBKDT-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.13
Rot. Bonds21

About dinonyl hexanedioate

dinonyl hexanedioate (PubChem CID 9029) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is dinonyl hexanedioate.

Molecular Properties

Compound Namedinonyl hexanedioate
PubChem CID9029
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namedinonyl hexanedioate
SMILESCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C24H46O4/c1-3-5-7-9-11-13-17-21-27-23(25)19-15-16-20-24(26)28-22-18-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyWIYAGHSNPUBKDT-UHFFFAOYSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.13
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 hexanedioate?
The IUPAC name of dinonyl hexanedioate (CID 9029) is dinonyl hexanedioate.
What is the SMILES notation for dinonyl hexanedioate?
The canonical SMILES for dinonyl hexanedioate is CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCC.
What is the InChIKey of dinonyl hexanedioate?
The InChIKey is WIYAGHSNPUBKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-3-5-7-9-11-13-17-21-27-23(25)19-15-16-20-24(26)28-22-18-14-12-10-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of dinonyl hexanedioate?
dinonyl hexanedioate has a molecular weight of 398.63 g/mol, XLogP of 7.13, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinonyl hexanedioate is sourced from PubChem (CID 9029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).