5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole

C9H11NO2 — CID 173185286

IUPAC5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole
SMILESC#CCOCC(C)c1ccno1
InChIInChI=1S/C9H11NO2/c1-3-6-11-7-8(2)9-4-5-10-12-9/h1,4-5,8H,6-7H2,2H3
InChIKeyLXYMZCSTGMCMCO-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.43
Rot. Bonds4

About 5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole

5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole (PubChem CID 173185286) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole
PubChem CID173185286
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole
SMILESC#CCOCC(C)c1ccno1
InChIInChI=1S/C9H11NO2/c1-3-6-11-7-8(2)9-4-5-10-12-9/h1,4-5,8H,6-7H2,2H3
InChIKeyLXYMZCSTGMCMCO-UHFFFAOYSA-N
XLogP1.43
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-methyl-1-prop-2-ynoxypropane
CID 57470525
3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane
CID 140958843
(1S)-1-phenyl-2-prop-2-ynoxyethanamine
CID 146597037
5-(2-prop-2-ynoxyphenyl)-1,2-oxazole
CID 139221429
methyl 2-(1,2-oxazol-5-yl)propanoate
CID 90936290
1,3-bis(prop-2-ynoxy)propan-2-amine
CID 166692396
N-methyl-N-(1,2-oxazol-5-ylmethyl)but-3-yn-2-amine
CID 130615269
2-[1,2-bis(prop-2-ynoxy)ethyl]furan
CID 13448864
N-(1,2-oxazol-5-ylmethyl)-1-(2-prop-2-ynoxyphenyl)methanamine
CID 106415025
benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne
CID 22749294
1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene
CID 166851069
2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline
CID 172645714

Frequently Asked Questions

What is the IUPAC name of 5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole?
The IUPAC name of 5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole (CID 173185286) is 5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole.
What is the SMILES notation for 5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole?
The canonical SMILES for 5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole is C#CCOCC(C)c1ccno1.
What is the InChIKey of 5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole?
The InChIKey is LXYMZCSTGMCMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-3-6-11-7-8(2)9-4-5-10-12-9/h1,4-5,8H,6-7H2,2H3.
What are the key properties of 5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole?
5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole has a molecular weight of 165.19 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole is sourced from PubChem (CID 173185286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).