dinonyl decanedioate

C28H54O4 — CID 20075

IUPACdinonyl decanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C28H54O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyVNTXONBESJNLBI-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.69
Rot. Bonds25

About dinonyl decanedioate

dinonyl decanedioate (PubChem CID 20075) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is dinonyl decanedioate.

Molecular Properties

Compound Namedinonyl decanedioate
PubChem CID20075
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namedinonyl decanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C28H54O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyVNTXONBESJNLBI-UHFFFAOYSA-N
XLogP8.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.69
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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Related Compounds

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of dinonyl decanedioate?
The IUPAC name of dinonyl decanedioate (CID 20075) is dinonyl decanedioate.
What is the SMILES notation for dinonyl decanedioate?
The canonical SMILES for dinonyl decanedioate is CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC.
What is the InChIKey of dinonyl decanedioate?
The InChIKey is VNTXONBESJNLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h3-26H2,1-2H3.
What are the key properties of dinonyl decanedioate?
dinonyl decanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.69, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinonyl decanedioate is sourced from PubChem (CID 20075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).