2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate

C55H110O4 — CID 132993935

IUPAC2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate
SMILESCC(=O)OCC(COCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C55H110O4/c1-44(2)22-14-24-46(5)26-16-28-48(7)30-18-32-50(9)34-20-36-52(11)38-40-57-42-55(43-59-54(13)56)58-41-39-53(12)37-21-35-51(10)33-19-31-49(8)29-17-27-47(6)25-15-23-45(3)4/h44-53,55H,14-43H2,1-13H3
InChIKeyJVQLKIMAYJXGOV-UHFFFAOYSA-N
MW835.48 g/mol
LogP17.49
Rot. Bonds43

About 2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate

2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate (PubChem CID 132993935) has the molecular formula C55H110O4 and a molecular weight of 835.48 g/mol. Its IUPAC name is 2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate.

Molecular Properties

Compound Name2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate
PubChem CID132993935
Molecular FormulaC55H110O4
Molecular Weight835.48 g/mol
Exact Mass834.84
IUPAC Name2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate
SMILESCC(=O)OCC(COCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C55H110O4/c1-44(2)22-14-24-46(5)26-16-28-48(7)30-18-32-50(9)34-20-36-52(11)38-40-57-42-55(43-59-54(13)56)58-41-39-53(12)37-21-35-51(10)33-19-31-49(8)29-17-27-47(6)25-15-23-45(3)4/h44-53,55H,14-43H2,1-13H3
InChIKeyJVQLKIMAYJXGOV-UHFFFAOYSA-N
XLogP17.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.48
LogP ≤ 517.49
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 2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate?
The IUPAC name of 2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate (CID 132993935) is 2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate.
What is the SMILES notation for 2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate?
The canonical SMILES for 2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate is CC(=O)OCC(COCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate?
The InChIKey is JVQLKIMAYJXGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H110O4/c1-44(2)22-14-24-46(5)26-16-28-48(7)30-18-32-50(9)34-20-36-52(11)38-40-57-42-55(43-59-54(13)56)58-41-39-53(12)37-21-35-51(10)33-19-31-49(8)29-17-27-47(6)25-15-23-45(3)4/h44-53,55H,14-43H2,1-13H3.
What are the key properties of 2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate?
2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate has a molecular weight of 835.48 g/mol, XLogP of 17.49, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl acetate is sourced from PubChem (CID 132993935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).