dioctyl dodecanedioate

C28H54O4 — CID 3016341

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

About dioctyl dodecanedioate

dioctyl dodecanedioate (PubChem CID 3016341) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is dioctyl dodecanedioate.

Molecular Properties

Compound Namedioctyl dodecanedioate
PubChem CID3016341
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namedioctyl dodecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C28H54O4/c1-3-5-7-9-17-21-25-31-27(29)23-19-15-13-11-12-14-16-20-24-28(30)32-26-22-18-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyVOPZYEZDPBASFO-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 dioctyl dodecanedioate?
The IUPAC name of dioctyl dodecanedioate (CID 3016341) is dioctyl dodecanedioate.
What is the SMILES notation for dioctyl dodecanedioate?
The canonical SMILES for dioctyl dodecanedioate is CCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of dioctyl dodecanedioate?
The InChIKey is VOPZYEZDPBASFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-3-5-7-9-17-21-25-31-27(29)23-19-15-13-11-12-14-16-20-24-28(30)32-26-22-18-10-8-6-4-2/h3-26H2,1-2H3.
What are the key properties of dioctyl dodecanedioate?
dioctyl dodecanedioate 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 dioctyl dodecanedioate is sourced from PubChem (CID 3016341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).