2-ethylperoxybut-3-ynylbenzene

C12H14O2 — CID 135319292

IUPAC2-ethylperoxybut-3-ynylbenzene
SMILESC#CC(Cc1ccccc1)OOCC
InChIInChI=1S/C12H14O2/c1-3-12(14-13-4-2)10-11-8-6-5-7-9-11/h1,5-9,12H,4,10H2,2H3
InChIKeyQFVWAYSSCURCAW-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.20
Rot. Bonds5

About 2-ethylperoxybut-3-ynylbenzene

2-ethylperoxybut-3-ynylbenzene (PubChem CID 135319292) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-ethylperoxybut-3-ynylbenzene.

Molecular Properties

Compound Name2-ethylperoxybut-3-ynylbenzene
PubChem CID135319292
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2-ethylperoxybut-3-ynylbenzene
SMILESC#CC(Cc1ccccc1)OOCC
InChIInChI=1S/C12H14O2/c1-3-12(14-13-4-2)10-11-8-6-5-7-9-11/h1,5-9,12H,4,10H2,2H3
InChIKeyQFVWAYSSCURCAW-UHFFFAOYSA-N
XLogP2.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenylbut-3-yn-2-yl hypochlorite
CID 135318909
methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate
CID 102510278
[(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene
CID 102142302
1-phenylbut-3-yn-2-yl pent-4-enoate
CID 71907534
1-phenylpent-4-yne-2,3-diol
CID 54350652
(2-bromo-2-ethoxyethyl)benzene
CID 18694508
5-phenylpent-1-yn-3-yl acetate
CID 10035749
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
O-(1-phenyloct-3-yn-2-yloxy)hydroxylamine
CID 102151297
2-[2-(1-phenylpropan-2-ylperoxy)propan-2-ylperoxy]propylbenzene
CID 169006233
butan-2-ylperoxymethylbenzene
CID 151429391
1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene
CID 134967057

Frequently Asked Questions

What is the IUPAC name of 2-ethylperoxybut-3-ynylbenzene?
The IUPAC name of 2-ethylperoxybut-3-ynylbenzene (CID 135319292) is 2-ethylperoxybut-3-ynylbenzene.
What is the SMILES notation for 2-ethylperoxybut-3-ynylbenzene?
The canonical SMILES for 2-ethylperoxybut-3-ynylbenzene is C#CC(Cc1ccccc1)OOCC.
What is the InChIKey of 2-ethylperoxybut-3-ynylbenzene?
The InChIKey is QFVWAYSSCURCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-12(14-13-4-2)10-11-8-6-5-7-9-11/h1,5-9,12H,4,10H2,2H3.
What are the key properties of 2-ethylperoxybut-3-ynylbenzene?
2-ethylperoxybut-3-ynylbenzene has a molecular weight of 190.24 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylperoxybut-3-ynylbenzene is sourced from PubChem (CID 135319292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).