4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol

C9H14O2 — CID 12816520

IUPAC4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol
SMILESCCC1(C#CC(C)(C)O)CO1
InChIInChI=1S/C9H14O2/c1-4-9(7-11-9)6-5-8(2,3)10/h10H,4,7H2,1-3H3
InChIKeyXUMRDKVQHWUAQU-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.94
Rot. Bonds1

About 4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol

4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol (PubChem CID 12816520) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol
PubChem CID12816520
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol
SMILESCCC1(C#CC(C)(C)O)CO1
InChIInChI=1S/C9H14O2/c1-4-9(7-11-9)6-5-8(2,3)10/h10H,4,7H2,1-3H3
InChIKeyXUMRDKVQHWUAQU-UHFFFAOYSA-N
XLogP0.94
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.94
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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Related Compounds

4-Pentyn-1-ol, 5-(2-methyloxiranyl)-
CID 45079313
3-Butyn-2-ol, 2-methyl-4-oxiranyl-
CID 13250120
2-Methyl-5-(oxiran-2-yl)pent-3-yn-2-ol
CID 12228209
4-Butoxy-2-methylbut-3-yn-2-ol
CID 15004645
2-(4-Methyl-4-methoxypent-2-yn-1-yl)oxirane
CID 129753786
2-Methyl-4-propoxybut-3-yn-2-ol
CID 134987375
3-Butyn-2-ol, 2-methyl-4-(2-methyloxiranyl)-
CID 12210497
4-(2,3-Dimethyloxiran-2-yl)-2-methylbut-3-yn-2-ol
CID 12210502
2-Methyl-6-(2-methyloxiran-2-yl)hexa-3,5-diyn-2-ol
CID 71361914
2-Methyl-4-(3-methyloxiran-2-yl)but-3-yn-2-ol
CID 131851682
4-(2-Ethyl-3-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol
CID 170847709
4-(3-Ethyl-2-methyloxiran-2-yl)-2-methylbut-3-yn-2-ol
CID 170847846

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol (CID 12816520) is 4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol is CCC1(C#CC(C)(C)O)CO1.
What is the InChIKey of 4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol?
The InChIKey is XUMRDKVQHWUAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-9(7-11-9)6-5-8(2,3)10/h10H,4,7H2,1-3H3.
What are the key properties of 4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol?
4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol has a molecular weight of 154.21 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyloxiran-2-yl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 12816520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).