1-icosanoyloxyoctyl icosanoate

C48H94O4 — CID 140629763

IUPAC1-icosanoyloxyoctyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H94O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-38-40-43-46(49)51-48(45-42-37-12-9-6-3)52-47(50)44-41-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h48H,4-45H2,1-3H3
InChIKeyKGMNJSJNUWWMFJ-UHFFFAOYSA-N
MW735.28 g/mol
LogP16.84
Rot. Bonds44

About 1-icosanoyloxyoctyl icosanoate

1-icosanoyloxyoctyl icosanoate (PubChem CID 140629763) has the molecular formula C48H94O4 and a molecular weight of 735.28 g/mol. Its IUPAC name is 1-icosanoyloxyoctyl icosanoate.

Molecular Properties

Compound Name1-icosanoyloxyoctyl icosanoate
PubChem CID140629763
Molecular FormulaC48H94O4
Molecular Weight735.28 g/mol
Exact Mass734.72
IUPAC Name1-icosanoyloxyoctyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H94O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-38-40-43-46(49)51-48(45-42-37-12-9-6-3)52-47(50)44-41-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h48H,4-45H2,1-3H3
InChIKeyKGMNJSJNUWWMFJ-UHFFFAOYSA-N
XLogP16.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.28
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-acetyloxydecyl heptanoate
CID 87914473
1-decanoyloxybutyl decanoate
CID 141030652
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
1-acetyloxybutyl hexanoate
CID 57134714
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of 1-icosanoyloxyoctyl icosanoate?
The IUPAC name of 1-icosanoyloxyoctyl icosanoate (CID 140629763) is 1-icosanoyloxyoctyl icosanoate.
What is the SMILES notation for 1-icosanoyloxyoctyl icosanoate?
The canonical SMILES for 1-icosanoyloxyoctyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-icosanoyloxyoctyl icosanoate?
The InChIKey is KGMNJSJNUWWMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-38-40-43-46(49)51-48(45-42-37-12-9-6-3)52-47(50)44-41-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h48H,4-45H2,1-3H3.
What are the key properties of 1-icosanoyloxyoctyl icosanoate?
1-icosanoyloxyoctyl icosanoate has a molecular weight of 735.28 g/mol, XLogP of 16.84, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-icosanoyloxyoctyl icosanoate is sourced from PubChem (CID 140629763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).