18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne

C23H16O2 — CID 90870800

IUPAC18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CCCOCC(CC)OC
InChIInChI=1S/C23H16O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23(5-2)24-3/h1,23H,5,20-22H2,2-3H3
InChIKeyYFFZDOYRAQJNHG-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.48
Rot. Bonds6

About 18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne

18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne (PubChem CID 90870800) has the molecular formula C23H16O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne.

Molecular Properties

Compound Name18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne
PubChem CID90870800
Molecular FormulaC23H16O2
Molecular Weight324.38 g/mol
Exact Mass324.12
IUPAC Name18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CCCOCC(CC)OC
InChIInChI=1S/C23H16O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23(5-2)24-3/h1,23H,5,20-22H2,2-3H3
InChIKeyYFFZDOYRAQJNHG-UHFFFAOYSA-N
XLogP1.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne 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

12,13-Dimethoxytetradeca-2,4,6,8,10-pentayne
CID 162942194
(12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne
CID 162942195
3-(2-Methoxypropoxy)-1-butyne
CID 287972
3-(2-Ethoxyethoxy)but-1-yne
CID 15146722
tributyl-[(3S)-3-(2-methoxyethoxy)pent-1-ynyl]stannane
CID 15383476
tributyl-[(3R)-3-(2-methoxyethoxy)pent-1-ynyl]stannane
CID 15383477
6,7-Diethoxyhepta-2,4-diyne
CID 20750785
3-(2-Methoxyethoxy)pent-1-yne
CID 23366148
Tributyl-[3-(2-ethoxyethoxy)pent-1-ynyl]stannane
CID 23366152
3-(2-Ethoxyethoxy)-1-hexyne
CID 23366166
3-(2-Ethoxyethoxy)pent-1-yne
CID 23366179
Tributyl-[3-(2-methoxyethoxy)pent-1-ynyl]stannane
CID 23366196

Frequently Asked Questions

What is the IUPAC name of 18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne?
The IUPAC name of 18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne (CID 90870800) is 18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne.
What is the SMILES notation for 18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne?
The canonical SMILES for 18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne is C#CC#CC#CC#CC#CC#CC#CC#CCCOCC(CC)OC.
What is the InChIKey of 18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne?
The InChIKey is YFFZDOYRAQJNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23(5-2)24-3/h1,23H,5,20-22H2,2-3H3.
What are the key properties of 18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne?
18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne has a molecular weight of 324.38 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-methoxybutoxy)octadeca-1,3,5,7,9,11,13,15-octayne is sourced from PubChem (CID 90870800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).