dinonyl pentanedioate

C23H44O4 — CID 3085798

IUPACdinonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCC
InChIInChI=1S/C23H44O4/c1-3-5-7-9-11-13-15-20-26-22(24)18-17-19-23(25)27-21-16-14-12-10-8-6-4-2/h3-21H2,1-2H3
InChIKeyPQTCVOMLHLUVAY-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.74
Rot. Bonds20

About dinonyl pentanedioate

dinonyl pentanedioate (PubChem CID 3085798) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is dinonyl pentanedioate.

Molecular Properties

Compound Namedinonyl pentanedioate
PubChem CID3085798
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namedinonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCC
InChIInChI=1S/C23H44O4/c1-3-5-7-9-11-13-15-20-26-22(24)18-17-19-23(25)27-21-16-14-12-10-8-6-4-2/h3-21H2,1-2H3
InChIKeyPQTCVOMLHLUVAY-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.74
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 pentanedioate?
The IUPAC name of dinonyl pentanedioate (CID 3085798) is dinonyl pentanedioate.
What is the SMILES notation for dinonyl pentanedioate?
The canonical SMILES for dinonyl pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCC.
What is the InChIKey of dinonyl pentanedioate?
The InChIKey is PQTCVOMLHLUVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-5-7-9-11-13-15-20-26-22(24)18-17-19-23(25)27-21-16-14-12-10-8-6-4-2/h3-21H2,1-2H3.
What are the key properties of dinonyl pentanedioate?
dinonyl pentanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.74, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinonyl pentanedioate is sourced from PubChem (CID 3085798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).