5-methyl-1,2,3-tri(undecoxy)benzene

C40H74O3 — CID 91267120

IUPAC5-methyl-1,2,3-tri(undecoxy)benzene
SMILESCCCCCCCCCCCOc1cc(C)cc(OCCCCCCCCCCC)c1OCCCCCCCCCCC
InChIInChI=1S/C40H74O3/c1-5-8-11-14-17-20-23-26-29-32-41-38-35-37(4)36-39(42-33-30-27-24-21-18-15-12-9-6-2)40(38)43-34-31-28-25-22-19-16-13-10-7-3/h35-36H,5-34H2,1-4H3
InChIKeyJFOHIXVEZQYIJF-UHFFFAOYSA-N
MW603.03 g/mol
LogP13.72
Rot. Bonds33

About 5-methyl-1,2,3-tri(undecoxy)benzene

5-methyl-1,2,3-tri(undecoxy)benzene (PubChem CID 91267120) has the molecular formula C40H74O3 and a molecular weight of 603.03 g/mol. Its IUPAC name is 5-methyl-1,2,3-tri(undecoxy)benzene.

Molecular Properties

Compound Name5-methyl-1,2,3-tri(undecoxy)benzene
PubChem CID91267120
Molecular FormulaC40H74O3
Molecular Weight603.03 g/mol
Exact Mass602.56
IUPAC Name5-methyl-1,2,3-tri(undecoxy)benzene
SMILESCCCCCCCCCCCOc1cc(C)cc(OCCCCCCCCCCC)c1OCCCCCCCCCCC
InChIInChI=1S/C40H74O3/c1-5-8-11-14-17-20-23-26-29-32-41-38-35-37(4)36-39(42-33-30-27-24-21-18-15-12-9-6-2)40(38)43-34-31-28-25-22-19-16-13-10-7-3/h35-36H,5-34H2,1-4H3
InChIKeyJFOHIXVEZQYIJF-UHFFFAOYSA-N
XLogP13.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.03
LogP ≤ 513.72
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

5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
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
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
5-ethenyl-1,2,3-trihexoxybenzene
CID 132596911
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2,3-tri(undecoxy)benzene?
The IUPAC name of 5-methyl-1,2,3-tri(undecoxy)benzene (CID 91267120) is 5-methyl-1,2,3-tri(undecoxy)benzene.
What is the SMILES notation for 5-methyl-1,2,3-tri(undecoxy)benzene?
The canonical SMILES for 5-methyl-1,2,3-tri(undecoxy)benzene is CCCCCCCCCCCOc1cc(C)cc(OCCCCCCCCCCC)c1OCCCCCCCCCCC.
What is the InChIKey of 5-methyl-1,2,3-tri(undecoxy)benzene?
The InChIKey is JFOHIXVEZQYIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O3/c1-5-8-11-14-17-20-23-26-29-32-41-38-35-37(4)36-39(42-33-30-27-24-21-18-15-12-9-6-2)40(38)43-34-31-28-25-22-19-16-13-10-7-3/h35-36H,5-34H2,1-4H3.
What are the key properties of 5-methyl-1,2,3-tri(undecoxy)benzene?
5-methyl-1,2,3-tri(undecoxy)benzene has a molecular weight of 603.03 g/mol, XLogP of 13.72, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2,3-tri(undecoxy)benzene is sourced from PubChem (CID 91267120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).