5-butyl-1,2,3-tris-decoxybenzene

C40H74O3 — CID 91220912

IUPAC5-butyl-1,2,3-tris-decoxybenzene
SMILESCCCCCCCCCCOc1cc(CCCC)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C40H74O3/c1-5-9-13-16-19-22-25-28-32-41-38-35-37(31-12-8-4)36-39(42-33-29-26-23-20-17-14-10-6-2)40(38)43-34-30-27-24-21-18-15-11-7-3/h35-36H,5-34H2,1-4H3
InChIKeyOPIIJONMSLDVKD-UHFFFAOYSA-N
MW603.03 g/mol
LogP13.59
Rot. Bonds33

About 5-butyl-1,2,3-tris-decoxybenzene

5-butyl-1,2,3-tris-decoxybenzene (PubChem CID 91220912) has the molecular formula C40H74O3 and a molecular weight of 603.03 g/mol. Its IUPAC name is 5-butyl-1,2,3-tris-decoxybenzene.

Molecular Properties

Compound Name5-butyl-1,2,3-tris-decoxybenzene
PubChem CID91220912
Molecular FormulaC40H74O3
Molecular Weight603.03 g/mol
Exact Mass602.56
IUPAC Name5-butyl-1,2,3-tris-decoxybenzene
SMILESCCCCCCCCCCOc1cc(CCCC)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C40H74O3/c1-5-9-13-16-19-22-25-28-32-41-38-35-37(31-12-8-4)36-39(42-33-29-26-23-20-17-14-10-6-2)40(38)43-34-30-27-24-21-18-15-11-7-3/h35-36H,5-34H2,1-4H3
InChIKeyOPIIJONMSLDVKD-UHFFFAOYSA-N
XLogP13.59
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 ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-butyl-1,2,3-tris-decoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
1,2,3-tributoxy-5-butylbenzene
CID 91807962
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
(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
1-butyl-3,5-diheptoxybenzene
CID 91325989
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,2,3-tris-decoxybenzene?
The IUPAC name of 5-butyl-1,2,3-tris-decoxybenzene (CID 91220912) is 5-butyl-1,2,3-tris-decoxybenzene.
What is the SMILES notation for 5-butyl-1,2,3-tris-decoxybenzene?
The canonical SMILES for 5-butyl-1,2,3-tris-decoxybenzene is CCCCCCCCCCOc1cc(CCCC)cc(OCCCCCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of 5-butyl-1,2,3-tris-decoxybenzene?
The InChIKey is OPIIJONMSLDVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O3/c1-5-9-13-16-19-22-25-28-32-41-38-35-37(31-12-8-4)36-39(42-33-29-26-23-20-17-14-10-6-2)40(38)43-34-30-27-24-21-18-15-11-7-3/h35-36H,5-34H2,1-4H3.
What are the key properties of 5-butyl-1,2,3-tris-decoxybenzene?
5-butyl-1,2,3-tris-decoxybenzene has a molecular weight of 603.03 g/mol, XLogP of 13.59, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,2,3-tris-decoxybenzene is sourced from PubChem (CID 91220912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).