dinonyl butanedioate

C22H42O4 — CID 524361

IUPACdinonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCC
InChIInChI=1S/C22H42O4/c1-3-5-7-9-11-13-15-19-25-21(23)17-18-22(24)26-20-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKeyRRAUQZBVEOPVRK-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.35
Rot. Bonds19

About dinonyl butanedioate

dinonyl butanedioate (PubChem CID 524361) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is dinonyl butanedioate.

Molecular Properties

Compound Namedinonyl butanedioate
PubChem CID524361
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namedinonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCC
InChIInChI=1S/C22H42O4/c1-3-5-7-9-11-13-15-19-25-21(23)17-18-22(24)26-20-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKeyRRAUQZBVEOPVRK-UHFFFAOYSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.35
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 butanedioate?
The IUPAC name of dinonyl butanedioate (CID 524361) is dinonyl butanedioate.
What is the SMILES notation for dinonyl butanedioate?
The canonical SMILES for dinonyl butanedioate is CCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCC.
What is the InChIKey of dinonyl butanedioate?
The InChIKey is RRAUQZBVEOPVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-3-5-7-9-11-13-15-19-25-21(23)17-18-22(24)26-20-16-14-12-10-8-6-4-2/h3-20H2,1-2H3.
What are the key properties of dinonyl butanedioate?
dinonyl butanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.35, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinonyl butanedioate is sourced from PubChem (CID 524361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).