oct-4-ynoxymethylbenzene

C15H20O — CID 11063850

IUPACoct-4-ynoxymethylbenzene
SMILESCCCC#CCCCOCc1ccccc1
InChIInChI=1S/C15H20O/c1-2-3-4-5-6-10-13-16-14-15-11-8-7-9-12-15/h7-9,11-12H,2-3,6,10,13-14H2,1H3
InChIKeyZUYPFUOSPLTAJK-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.79
Rot. Bonds6

About oct-4-ynoxymethylbenzene

oct-4-ynoxymethylbenzene (PubChem CID 11063850) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is oct-4-ynoxymethylbenzene.

Molecular Properties

Compound Nameoct-4-ynoxymethylbenzene
PubChem CID11063850
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Nameoct-4-ynoxymethylbenzene
SMILESCCCC#CCCCOCc1ccccc1
InChIInChI=1S/C15H20O/c1-2-3-4-5-6-10-13-16-14-15-11-8-7-9-12-15/h7-9,11-12H,2-3,6,10,13-14H2,1H3
InChIKeyZUYPFUOSPLTAJK-UHFFFAOYSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze oct-4-ynoxymethylbenzene 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

icos-13-ynoxymethylbenzene
CID 134976299
hexadec-11-ynoxymethylbenzene
CID 134976298
(4S)-9-phenylmethoxynon-5-yn-4-ol
CID 102048259
butoxymethylbenzene;ethane
CID 145341806
lithium;butoxymethylbenzene;hydride
CID 175482454
azane;hexoxymethylbenzene
CID 174805489
6-iodohex-5-ynoxymethylbenzene
CID 132537074
(2R)-2-(6-phenylmethoxyhex-2-ynyl)oxirane
CID 11958057
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482

Frequently Asked Questions

What is the IUPAC name of oct-4-ynoxymethylbenzene?
The IUPAC name of oct-4-ynoxymethylbenzene (CID 11063850) is oct-4-ynoxymethylbenzene.
What is the SMILES notation for oct-4-ynoxymethylbenzene?
The canonical SMILES for oct-4-ynoxymethylbenzene is CCCC#CCCCOCc1ccccc1.
What is the InChIKey of oct-4-ynoxymethylbenzene?
The InChIKey is ZUYPFUOSPLTAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-2-3-4-5-6-10-13-16-14-15-11-8-7-9-12-15/h7-9,11-12H,2-3,6,10,13-14H2,1H3.
What are the key properties of oct-4-ynoxymethylbenzene?
oct-4-ynoxymethylbenzene has a molecular weight of 216.32 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-4-ynoxymethylbenzene is sourced from PubChem (CID 11063850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).