2-octyldecyl 12-octadecanoyloxyoctadecanoate

C54H106O4 — CID 21119043

IUPAC2-octyldecyl 12-octadecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C54H106O4/c1-5-9-13-17-20-21-22-23-24-25-26-27-32-37-43-49-54(56)58-52(46-40-16-12-8-4)47-41-35-30-28-29-31-36-42-48-53(55)57-50-51(44-38-33-18-14-10-6-2)45-39-34-19-15-11-7-3/h51-52H,5-50H2,1-4H3
InChIKeyOJZAYYRZOXLCEY-UHFFFAOYSA-N
MW819.44 g/mol
LogP18.69
Rot. Bonds49

About 2-octyldecyl 12-octadecanoyloxyoctadecanoate

2-octyldecyl 12-octadecanoyloxyoctadecanoate (PubChem CID 21119043) has the molecular formula C54H106O4 and a molecular weight of 819.44 g/mol. Its IUPAC name is 2-octyldecyl 12-octadecanoyloxyoctadecanoate.

Molecular Properties

Compound Name2-octyldecyl 12-octadecanoyloxyoctadecanoate
PubChem CID21119043
Molecular FormulaC54H106O4
Molecular Weight819.44 g/mol
Exact Mass818.81
IUPAC Name2-octyldecyl 12-octadecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C54H106O4/c1-5-9-13-17-20-21-22-23-24-25-26-27-32-37-43-49-54(56)58-52(46-40-16-12-8-4)47-41-35-30-28-29-31-36-42-48-53(55)57-50-51(44-38-33-18-14-10-6-2)45-39-34-19-15-11-7-3/h51-52H,5-50H2,1-4H3
InChIKeyOJZAYYRZOXLCEY-UHFFFAOYSA-N
XLogP18.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.44
LogP ≤ 518.69
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

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Isoamyl palmitate
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Diisononyl Adipate
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Frequently Asked Questions

What is the IUPAC name of 2-octyldecyl 12-octadecanoyloxyoctadecanoate?
The IUPAC name of 2-octyldecyl 12-octadecanoyloxyoctadecanoate (CID 21119043) is 2-octyldecyl 12-octadecanoyloxyoctadecanoate.
What is the SMILES notation for 2-octyldecyl 12-octadecanoyloxyoctadecanoate?
The canonical SMILES for 2-octyldecyl 12-octadecanoyloxyoctadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 2-octyldecyl 12-octadecanoyloxyoctadecanoate?
The InChIKey is OJZAYYRZOXLCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H106O4/c1-5-9-13-17-20-21-22-23-24-25-26-27-32-37-43-49-54(56)58-52(46-40-16-12-8-4)47-41-35-30-28-29-31-36-42-48-53(55)57-50-51(44-38-33-18-14-10-6-2)45-39-34-19-15-11-7-3/h51-52H,5-50H2,1-4H3.
What are the key properties of 2-octyldecyl 12-octadecanoyloxyoctadecanoate?
2-octyldecyl 12-octadecanoyloxyoctadecanoate has a molecular weight of 819.44 g/mol, XLogP of 18.69, 49 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldecyl 12-octadecanoyloxyoctadecanoate is sourced from PubChem (CID 21119043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).