dioctyl pentadecanedioate

C31H60O4 — CID 87116473

IUPACdioctyl pentadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C31H60O4/c1-3-5-7-9-20-24-28-34-30(32)26-22-18-16-14-12-11-13-15-17-19-23-27-31(33)35-29-25-21-10-8-6-4-2/h3-29H2,1-2H3
InChIKeyHPSVWNMEFKOEFP-UHFFFAOYSA-N
MW496.82 g/mol
LogP9.87
Rot. Bonds28

About dioctyl pentadecanedioate

dioctyl pentadecanedioate (PubChem CID 87116473) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is dioctyl pentadecanedioate.

Molecular Properties

Compound Namedioctyl pentadecanedioate
PubChem CID87116473
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Namedioctyl pentadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C31H60O4/c1-3-5-7-9-20-24-28-34-30(32)26-22-18-16-14-12-11-13-15-17-19-23-27-31(33)35-29-25-21-10-8-6-4-2/h3-29H2,1-2H3
InChIKeyHPSVWNMEFKOEFP-UHFFFAOYSA-N
XLogP9.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.87
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 pentadecanedioate?
The IUPAC name of dioctyl pentadecanedioate (CID 87116473) is dioctyl pentadecanedioate.
What is the SMILES notation for dioctyl pentadecanedioate?
The canonical SMILES for dioctyl pentadecanedioate is CCCCCCCCOC(=O)CCCCCCCCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of dioctyl pentadecanedioate?
The InChIKey is HPSVWNMEFKOEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-3-5-7-9-20-24-28-34-30(32)26-22-18-16-14-12-11-13-15-17-19-23-27-31(33)35-29-25-21-10-8-6-4-2/h3-29H2,1-2H3.
What are the key properties of dioctyl pentadecanedioate?
dioctyl pentadecanedioate has a molecular weight of 496.82 g/mol, XLogP of 9.87, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl pentadecanedioate is sourced from PubChem (CID 87116473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).