oct-1-yn-4-yloxymethylbenzene

C15H20O — CID 154226048

IUPACoct-1-yn-4-yloxymethylbenzene
SMILESC#CCC(CCCC)OCc1ccccc1
InChIInChI=1S/C15H20O/c1-3-5-12-15(9-4-2)16-13-14-10-7-6-8-11-14/h2,6-8,10-11,15H,3,5,9,12-13H2,1H3
InChIKeyKNUUJFMRWXWQEB-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.79
Rot. Bonds7

About oct-1-yn-4-yloxymethylbenzene

oct-1-yn-4-yloxymethylbenzene (PubChem CID 154226048) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is oct-1-yn-4-yloxymethylbenzene.

Molecular Properties

Compound Nameoct-1-yn-4-yloxymethylbenzene
PubChem CID154226048
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Nameoct-1-yn-4-yloxymethylbenzene
SMILESC#CCC(CCCC)OCc1ccccc1
InChIInChI=1S/C15H20O/c1-3-5-12-15(9-4-2)16-13-14-10-7-6-8-11-14/h2,6-8,10-11,15H,3,5,9,12-13H2,1H3
InChIKeyKNUUJFMRWXWQEB-UHFFFAOYSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
4-phenylmethoxynonadecan-1-ol
CID 15735676
hexan-3-yloxymethylbenzene
CID 20782034
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
(2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile
CID 131848311
(3R)-3-phenylmethoxyoctadecanal
CID 71606936
3-(methoxymethoxy)hex-5-ynylbenzene
CID 139249095
tert-butyl 3-oxo-5-phenylmethoxynonanoate
CID 57272843
1-phenylethyl 4-phenylmethoxyoctanoate
CID 174608864
14-hydroxy-5-phenylmethoxyoctadecanoic acid
CID 101300135
2-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300451

Frequently Asked Questions

What is the IUPAC name of oct-1-yn-4-yloxymethylbenzene?
The IUPAC name of oct-1-yn-4-yloxymethylbenzene (CID 154226048) is oct-1-yn-4-yloxymethylbenzene.
What is the SMILES notation for oct-1-yn-4-yloxymethylbenzene?
The canonical SMILES for oct-1-yn-4-yloxymethylbenzene is C#CCC(CCCC)OCc1ccccc1.
What is the InChIKey of oct-1-yn-4-yloxymethylbenzene?
The InChIKey is KNUUJFMRWXWQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-3-5-12-15(9-4-2)16-13-14-10-7-6-8-11-14/h2,6-8,10-11,15H,3,5,9,12-13H2,1H3.
What are the key properties of oct-1-yn-4-yloxymethylbenzene?
oct-1-yn-4-yloxymethylbenzene has a molecular weight of 216.32 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-yn-4-yloxymethylbenzene is sourced from PubChem (CID 154226048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).