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

C12H20O2 — CID 170847578

IUPAC4-(3-ethyl-2-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol
SMILESCCCC1(C#CC(C)(C)O)OC1CC
InChIInChI=1S/C12H20O2/c1-5-7-12(10(6-2)14-12)9-8-11(3,4)13/h10,13H,5-7H2,1-4H3
InChIKeyAKVCQJSIGFGOPE-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.11
Rot. Bonds3

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

4-(3-ethyl-2-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol (PubChem CID 170847578) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-(3-ethyl-2-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(3-ethyl-2-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol
PubChem CID170847578
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-(3-ethyl-2-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol
SMILESCCCC1(C#CC(C)(C)O)OC1CC
InChIInChI=1S/C12H20O2/c1-5-7-12(10(6-2)14-12)9-8-11(3,4)13/h10,13H,5-7H2,1-4H3
InChIKeyAKVCQJSIGFGOPE-UHFFFAOYSA-N
XLogP2.11
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.11
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-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(3-ethyl-2-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol (CID 170847578) is 4-(3-ethyl-2-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(3-ethyl-2-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(3-ethyl-2-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol is CCCC1(C#CC(C)(C)O)OC1CC.
What is the InChIKey of 4-(3-ethyl-2-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol?
The InChIKey is AKVCQJSIGFGOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-7-12(10(6-2)14-12)9-8-11(3,4)13/h10,13H,5-7H2,1-4H3.
What are the key properties of 4-(3-ethyl-2-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol?
4-(3-ethyl-2-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol has a molecular weight of 196.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2-propyloxiran-2-yl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 170847578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).