but-3-ynoxymethylbenzene

C11H12O — CID 11008213

IUPACbut-3-ynoxymethylbenzene
SMILESC#CCCOCc1ccccc1
InChIInChI=1S/C11H12O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h1,4-8H,3,9-10H2
InChIKeyQMSZFFOZKQBRIB-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.23
Rot. Bonds4

About but-3-ynoxymethylbenzene

but-3-ynoxymethylbenzene (PubChem CID 11008213) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is but-3-ynoxymethylbenzene.

Molecular Properties

Compound Namebut-3-ynoxymethylbenzene
PubChem CID11008213
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Namebut-3-ynoxymethylbenzene
SMILESC#CCCOCc1ccccc1
InChIInChI=1S/C11H12O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h1,4-8H,3,9-10H2
InChIKeyQMSZFFOZKQBRIB-UHFFFAOYSA-N
XLogP2.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.23
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'}

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Related Compounds

tridec-12-ynoxymethylbenzene
CID 87241604
1-(but-3-ynoxymethyl)-4-methylbenzene
CID 15544024
N-methyl-N-(2-phenylmethoxyethyl)pent-4-yn-1-amine
CID 130855690
undec-10-ynoxymethoxymethylbenzene
CID 156529711
1-phenylmethoxyhept-6-yn-3-ylhydrazine
CID 130923307
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256
CID 66734377
CID 66734377
2-iodoethoxymethylbenzene
CID 10355314
2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene
CID 85364376
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
ethane;phenylmethoxymethylbenzene
CID 90943549
6-iodohex-5-ynoxymethylbenzene
CID 132537074

Frequently Asked Questions

What is the IUPAC name of but-3-ynoxymethylbenzene?
The IUPAC name of but-3-ynoxymethylbenzene (CID 11008213) is but-3-ynoxymethylbenzene.
What is the SMILES notation for but-3-ynoxymethylbenzene?
The canonical SMILES for but-3-ynoxymethylbenzene is C#CCCOCc1ccccc1.
What is the InChIKey of but-3-ynoxymethylbenzene?
The InChIKey is QMSZFFOZKQBRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h1,4-8H,3,9-10H2.
What are the key properties of but-3-ynoxymethylbenzene?
but-3-ynoxymethylbenzene has a molecular weight of 160.22 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynoxymethylbenzene is sourced from PubChem (CID 11008213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).