18-pentadecanoyloxyoctadecyl pentadecanoate

C48H94O4 — CID 170848245

IUPAC18-pentadecanoyloxyoctadecyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C48H94O4/c1-3-5-7-9-11-13-15-23-27-31-35-39-43-47(49)51-45-41-37-33-29-25-21-19-17-18-20-22-26-30-34-38-42-46-52-48(50)44-40-36-32-28-24-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChIKeyGCXBPAFCVSOTQS-UHFFFAOYSA-N
MW735.28 g/mol
LogP16.50
Rot. Bonds45

About 18-pentadecanoyloxyoctadecyl pentadecanoate

18-pentadecanoyloxyoctadecyl pentadecanoate (PubChem CID 170848245) has the molecular formula C48H94O4 and a molecular weight of 735.28 g/mol. Its IUPAC name is 18-pentadecanoyloxyoctadecyl pentadecanoate.

Molecular Properties

Compound Name18-pentadecanoyloxyoctadecyl pentadecanoate
PubChem CID170848245
Molecular FormulaC48H94O4
Molecular Weight735.28 g/mol
Exact Mass734.72
IUPAC Name18-pentadecanoyloxyoctadecyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C48H94O4/c1-3-5-7-9-11-13-15-23-27-31-35-39-43-47(49)51-45-41-37-33-29-25-21-19-17-18-20-22-26-30-34-38-42-46-52-48(50)44-40-36-32-28-24-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChIKeyGCXBPAFCVSOTQS-UHFFFAOYSA-N
XLogP16.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.28
LogP ≤ 516.50
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 18-pentadecanoyloxyoctadecyl pentadecanoate?
The IUPAC name of 18-pentadecanoyloxyoctadecyl pentadecanoate (CID 170848245) is 18-pentadecanoyloxyoctadecyl pentadecanoate.
What is the SMILES notation for 18-pentadecanoyloxyoctadecyl pentadecanoate?
The canonical SMILES for 18-pentadecanoyloxyoctadecyl pentadecanoate is CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of 18-pentadecanoyloxyoctadecyl pentadecanoate?
The InChIKey is GCXBPAFCVSOTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94O4/c1-3-5-7-9-11-13-15-23-27-31-35-39-43-47(49)51-45-41-37-33-29-25-21-19-17-18-20-22-26-30-34-38-42-46-52-48(50)44-40-36-32-28-24-16-14-12-10-8-6-4-2/h3-46H2,1-2H3.
What are the key properties of 18-pentadecanoyloxyoctadecyl pentadecanoate?
18-pentadecanoyloxyoctadecyl pentadecanoate has a molecular weight of 735.28 g/mol, XLogP of 16.50, 45 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-pentadecanoyloxyoctadecyl pentadecanoate is sourced from PubChem (CID 170848245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).