5-ethynyl-1,2,3-trihexoxybenzene

C26H42O3 — CID 132509384

IUPAC5-ethynyl-1,2,3-trihexoxybenzene
SMILESC#Cc1cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c1
InChIInChI=1S/C26H42O3/c1-5-9-12-15-18-27-24-21-23(8-4)22-25(28-19-16-13-10-6-2)26(24)29-20-17-14-11-7-3/h4,21-22H,5-7,9-20H2,1-3H3
InChIKeyBYUNFJUZCNQYKD-UHFFFAOYSA-N
MW402.62 g/mol
LogP7.55
Rot. Bonds18

About 5-ethynyl-1,2,3-trihexoxybenzene

5-ethynyl-1,2,3-trihexoxybenzene (PubChem CID 132509384) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is 5-ethynyl-1,2,3-trihexoxybenzene.

Molecular Properties

Compound Name5-ethynyl-1,2,3-trihexoxybenzene
PubChem CID132509384
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name5-ethynyl-1,2,3-trihexoxybenzene
SMILESC#Cc1cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c1
InChIInChI=1S/C26H42O3/c1-5-9-12-15-18-27-24-21-23(8-4)22-25(28-19-16-13-10-6-2)26(24)29-20-17-14-11-7-3/h4,21-22H,5-7,9-20H2,1-3H3
InChIKeyBYUNFJUZCNQYKD-UHFFFAOYSA-N
XLogP7.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-ethynyl-1,2,3-trihexoxybenzene 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

4-ethynyl-1,2-di(nonoxy)benzene
CID 15534924
5-ethynyl-1,3-difluoro-2-pentoxybenzene
CID 176587075
1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene
CID 102036487
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
CID 71375964
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine
CID 101334585
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine
CID 102104643
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1,2,3-trihexoxybenzene?
The IUPAC name of 5-ethynyl-1,2,3-trihexoxybenzene (CID 132509384) is 5-ethynyl-1,2,3-trihexoxybenzene.
What is the SMILES notation for 5-ethynyl-1,2,3-trihexoxybenzene?
The canonical SMILES for 5-ethynyl-1,2,3-trihexoxybenzene is C#Cc1cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c1.
What is the InChIKey of 5-ethynyl-1,2,3-trihexoxybenzene?
The InChIKey is BYUNFJUZCNQYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3/c1-5-9-12-15-18-27-24-21-23(8-4)22-25(28-19-16-13-10-6-2)26(24)29-20-17-14-11-7-3/h4,21-22H,5-7,9-20H2,1-3H3.
What are the key properties of 5-ethynyl-1,2,3-trihexoxybenzene?
5-ethynyl-1,2,3-trihexoxybenzene has a molecular weight of 402.62 g/mol, XLogP of 7.55, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1,2,3-trihexoxybenzene is sourced from PubChem (CID 132509384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).