1,2,3-tri(icosoxy)-5-propylbenzene

C69H132O3 — CID 91304070

IUPAC1,2,3-tri(icosoxy)-5-propylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCOc1cc(CCC)cc(OCCCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H132O3/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-61-70-67-64-66(60-8-4)65-68(71-62-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)69(67)72-63-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h64-65H,5-63H2,1-4H3
InChIKeyQDBQABZKXLGYOF-UHFFFAOYSA-N
MW1009.81 g/mol
LogP24.90
Rot. Bonds62

About 1,2,3-tri(icosoxy)-5-propylbenzene

1,2,3-tri(icosoxy)-5-propylbenzene (PubChem CID 91304070) has the molecular formula C69H132O3 and a molecular weight of 1009.81 g/mol. Its IUPAC name is 1,2,3-tri(icosoxy)-5-propylbenzene.

Molecular Properties

Compound Name1,2,3-tri(icosoxy)-5-propylbenzene
PubChem CID91304070
Molecular FormulaC69H132O3
Molecular Weight1009.81 g/mol
Exact Mass1009.02
IUPAC Name1,2,3-tri(icosoxy)-5-propylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCOc1cc(CCC)cc(OCCCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H132O3/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-61-70-67-64-66(60-8-4)65-68(71-62-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)69(67)72-63-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h64-65H,5-63H2,1-4H3
InChIKeyQDBQABZKXLGYOF-UHFFFAOYSA-N
XLogP24.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds62
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.81
LogP ≤ 524.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
1,2,3-tributoxy-5-butylbenzene
CID 91807962
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
CID 102527795
diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102579842
tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102393754
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tri(icosoxy)-5-propylbenzene?
The IUPAC name of 1,2,3-tri(icosoxy)-5-propylbenzene (CID 91304070) is 1,2,3-tri(icosoxy)-5-propylbenzene.
What is the SMILES notation for 1,2,3-tri(icosoxy)-5-propylbenzene?
The canonical SMILES for 1,2,3-tri(icosoxy)-5-propylbenzene is CCCCCCCCCCCCCCCCCCCCOc1cc(CCC)cc(OCCCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,2,3-tri(icosoxy)-5-propylbenzene?
The InChIKey is QDBQABZKXLGYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H132O3/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-61-70-67-64-66(60-8-4)65-68(71-62-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)69(67)72-63-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h64-65H,5-63H2,1-4H3.
What are the key properties of 1,2,3-tri(icosoxy)-5-propylbenzene?
1,2,3-tri(icosoxy)-5-propylbenzene has a molecular weight of 1009.81 g/mol, XLogP of 24.90, 62 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tri(icosoxy)-5-propylbenzene is sourced from PubChem (CID 91304070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).