octadecyl 12-octadecanoyloxyoctadecanoate

C54H106O4 — CID 6453052

IUPACoctadecyl 12-octadecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H106O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-33-37-41-46-51-57-53(55)49-44-39-35-32-31-34-38-43-48-52(47-42-12-9-6-3)58-54(56)50-45-40-36-30-28-26-24-22-20-18-16-14-11-8-5-2/h52H,4-51H2,1-3H3
InChIKeyQGWQWPPETFBXNT-UHFFFAOYSA-N
MW819.44 g/mol
LogP18.84
Rot. Bonds50

About octadecyl 12-octadecanoyloxyoctadecanoate

octadecyl 12-octadecanoyloxyoctadecanoate (PubChem CID 6453052) has the molecular formula C54H106O4 and a molecular weight of 819.44 g/mol. Its IUPAC name is octadecyl 12-octadecanoyloxyoctadecanoate.

Molecular Properties

Compound Nameoctadecyl 12-octadecanoyloxyoctadecanoate
PubChem CID6453052
Molecular FormulaC54H106O4
Molecular Weight819.44 g/mol
Exact Mass818.81
IUPAC Nameoctadecyl 12-octadecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H106O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-33-37-41-46-51-57-53(55)49-44-39-35-32-31-34-38-43-48-52(47-42-12-9-6-3)58-54(56)50-45-40-36-30-28-26-24-22-20-18-16-14-11-8-5-2/h52H,4-51H2,1-3H3
InChIKeyQGWQWPPETFBXNT-UHFFFAOYSA-N
XLogP18.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds50
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.44
LogP ≤ 518.84
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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Frequently Asked Questions

What is the IUPAC name of octadecyl 12-octadecanoyloxyoctadecanoate?
The IUPAC name of octadecyl 12-octadecanoyloxyoctadecanoate (CID 6453052) is octadecyl 12-octadecanoyloxyoctadecanoate.
What is the SMILES notation for octadecyl 12-octadecanoyloxyoctadecanoate?
The canonical SMILES for octadecyl 12-octadecanoyloxyoctadecanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 12-octadecanoyloxyoctadecanoate?
The InChIKey is QGWQWPPETFBXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H106O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-33-37-41-46-51-57-53(55)49-44-39-35-32-31-34-38-43-48-52(47-42-12-9-6-3)58-54(56)50-45-40-36-30-28-26-24-22-20-18-16-14-11-8-5-2/h52H,4-51H2,1-3H3.
What are the key properties of octadecyl 12-octadecanoyloxyoctadecanoate?
octadecyl 12-octadecanoyloxyoctadecanoate has a molecular weight of 819.44 g/mol, XLogP of 18.84, 50 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 12-octadecanoyloxyoctadecanoate is sourced from PubChem (CID 6453052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).