1-icosanoyloxydodecyl icosanoate

C52H102O4 — CID 121388091

IUPAC1-icosanoyloxydodecyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H102O4/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-38-41-44-47-50(53)55-52(49-46-43-40-35-18-15-12-9-6-3)56-51(54)48-45-42-39-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h52H,4-49H2,1-3H3
InChIKeyJEEBGPUSRPMNCN-UHFFFAOYSA-N
MW791.38 g/mol
LogP18.40
Rot. Bonds48

About 1-icosanoyloxydodecyl icosanoate

1-icosanoyloxydodecyl icosanoate (PubChem CID 121388091) has the molecular formula C52H102O4 and a molecular weight of 791.38 g/mol. Its IUPAC name is 1-icosanoyloxydodecyl icosanoate.

Molecular Properties

Compound Name1-icosanoyloxydodecyl icosanoate
PubChem CID121388091
Molecular FormulaC52H102O4
Molecular Weight791.38 g/mol
Exact Mass790.78
IUPAC Name1-icosanoyloxydodecyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H102O4/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-38-41-44-47-50(53)55-52(49-46-43-40-35-18-15-12-9-6-3)56-51(54)48-45-42-39-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h52H,4-49H2,1-3H3
InChIKeyJEEBGPUSRPMNCN-UHFFFAOYSA-N
XLogP18.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.38
LogP ≤ 518.40
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-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
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-icosanoyloxydodecyl icosanoate?
The IUPAC name of 1-icosanoyloxydodecyl icosanoate (CID 121388091) is 1-icosanoyloxydodecyl icosanoate.
What is the SMILES notation for 1-icosanoyloxydodecyl icosanoate?
The canonical SMILES for 1-icosanoyloxydodecyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-icosanoyloxydodecyl icosanoate?
The InChIKey is JEEBGPUSRPMNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102O4/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-38-41-44-47-50(53)55-52(49-46-43-40-35-18-15-12-9-6-3)56-51(54)48-45-42-39-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h52H,4-49H2,1-3H3.
What are the key properties of 1-icosanoyloxydodecyl icosanoate?
1-icosanoyloxydodecyl icosanoate has a molecular weight of 791.38 g/mol, XLogP of 18.40, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-icosanoyloxydodecyl icosanoate is sourced from PubChem (CID 121388091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).