4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol

C10H16O2 — CID 170847846

IUPAC4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol
SMILESCCC1OC1(C)C#CC(C)(C)O
InChIInChI=1S/C10H16O2/c1-5-8-10(4,12-8)7-6-9(2,3)11/h8,11H,5H2,1-4H3
InChIKeyXWNGLSGACLSSFE-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.33
Rot. Bonds1

About 4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol

4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol (PubChem CID 170847846) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol
PubChem CID170847846
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol
SMILESCCC1OC1(C)C#CC(C)(C)O
InChIInChI=1S/C10H16O2/c1-5-8-10(4,12-8)7-6-9(2,3)11/h8,11H,5H2,1-4H3
InChIKeyXWNGLSGACLSSFE-UHFFFAOYSA-N
XLogP1.33
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol (CID 170847846) is 4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol is CCC1OC1(C)C#CC(C)(C)O.
What is the InChIKey of 4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol?
The InChIKey is XWNGLSGACLSSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-8-10(4,12-8)7-6-9(2,3)11/h8,11H,5H2,1-4H3.
What are the key properties of 4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol?
4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol has a molecular weight of 168.24 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 170847846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).