2-(but-3-ynoxymethyl)-3-phenyloxirane

C13H14O2 — CID 139260226

IUPAC2-(but-3-ynoxymethyl)-3-phenyloxirane
SMILESC#CCCOCC1OC1c1ccccc1
InChIInChI=1S/C13H14O2/c1-2-3-9-14-10-12-13(15-12)11-7-5-4-6-8-11/h1,4-8,12-13H,3,9-10H2
InChIKeyJXTFLSOLHNCAIE-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.17
Rot. Bonds5

About 2-(but-3-ynoxymethyl)-3-phenyloxirane

2-(but-3-ynoxymethyl)-3-phenyloxirane (PubChem CID 139260226) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-(but-3-ynoxymethyl)-3-phenyloxirane.

Molecular Properties

Compound Name2-(but-3-ynoxymethyl)-3-phenyloxirane
PubChem CID139260226
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2-(but-3-ynoxymethyl)-3-phenyloxirane
SMILESC#CCCOCC1OC1c1ccccc1
InChIInChI=1S/C13H14O2/c1-2-3-9-14-10-12-13(15-12)11-7-5-4-6-8-11/h1,4-8,12-13H,3,9-10H2
InChIKeyJXTFLSOLHNCAIE-UHFFFAOYSA-N
XLogP2.17
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[2-(2-methoxyethoxy)ethoxymethyl]-3-phenyloxirane
CID 10800794
2-[(2,2-dimethylcyclopropyl)methoxymethyl]-3-phenyloxirane
CID 20591378
but-3-ynoxymethylbenzene
CID 11008213
2-[(2-methylpropan-2-yl)oxymethyl]-3-phenyloxirane
CID 141414590
2-phenyl-3-(trityloxymethyl)oxirane
CID 23443485
(2R,3S)-2-(4-bromophenyl)-3-(phenylmethoxymethyl)oxirane
CID 135762701
[(2R,3S)-3-phenyloxiran-2-yl]methanamine
CID 10964671
(2R,3S)-2-(chloromethyl)-3-phenyloxirane
CID 55301046
(2S,3R)-2-(chloromethyl)-3-phenyloxirane
CID 11052058
(2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane
CID 132544349
2-phenyl-3-(3-phenylmethoxypropyl)oxirane
CID 13389573
2-(3-bromopropyl)-3-phenyloxirane
CID 134870798

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-ynoxymethyl)-3-phenyloxirane?
The IUPAC name of 2-(but-3-ynoxymethyl)-3-phenyloxirane (CID 139260226) is 2-(but-3-ynoxymethyl)-3-phenyloxirane.
What is the SMILES notation for 2-(but-3-ynoxymethyl)-3-phenyloxirane?
The canonical SMILES for 2-(but-3-ynoxymethyl)-3-phenyloxirane is C#CCCOCC1OC1c1ccccc1.
What is the InChIKey of 2-(but-3-ynoxymethyl)-3-phenyloxirane?
The InChIKey is JXTFLSOLHNCAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-2-3-9-14-10-12-13(15-12)11-7-5-4-6-8-11/h1,4-8,12-13H,3,9-10H2.
What are the key properties of 2-(but-3-ynoxymethyl)-3-phenyloxirane?
2-(but-3-ynoxymethyl)-3-phenyloxirane has a molecular weight of 202.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-ynoxymethyl)-3-phenyloxirane is sourced from PubChem (CID 139260226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).