2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol

C11H18O2 — CID 170847847

IUPAC2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol
SMILESCC(C)C1OC1(C)C#CC(C)(C)O
InChIInChI=1S/C11H18O2/c1-8(2)9-11(5,13-9)7-6-10(3,4)12/h8-9,12H,1-5H3
InChIKeyYLLSLURTYGHYRY-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.57
Rot. Bonds1

About 2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol

2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol (PubChem CID 170847847) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol
PubChem CID170847847
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol
SMILESCC(C)C1OC1(C)C#CC(C)(C)O
InChIInChI=1S/C11H18O2/c1-8(2)9-11(5,13-9)7-6-10(3,4)12/h8-9,12H,1-5H3
InChIKeyYLLSLURTYGHYRY-UHFFFAOYSA-N
XLogP1.57
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.57
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 2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol (CID 170847847) is 2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol is CC(C)C1OC1(C)C#CC(C)(C)O.
What is the InChIKey of 2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol?
The InChIKey is YLLSLURTYGHYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)9-11(5,13-9)7-6-10(3,4)12/h8-9,12H,1-5H3.
What are the key properties of 2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol?
2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol has a molecular weight of 182.26 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methyl-3-propan-2-yloxiran-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 170847847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).