3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol

C12H20O2 — CID 170847710

IUPAC3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol
SMILESCCC(O)(C#CC1(CC)OC1C)CC
InChIInChI=1S/C12H20O2/c1-5-11(13,6-2)8-9-12(7-3)10(4)14-12/h10,13H,5-7H2,1-4H3
InChIKeyIWFWCPYQPBPBKR-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.11
Rot. Bonds3

About 3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol

3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol (PubChem CID 170847710) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol.

Molecular Properties

Compound Name3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol
PubChem CID170847710
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol
SMILESCCC(O)(C#CC1(CC)OC1C)CC
InChIInChI=1S/C12H20O2/c1-5-11(13,6-2)8-9-12(7-3)10(4)14-12/h10,13H,5-7H2,1-4H3
InChIKeyIWFWCPYQPBPBKR-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 3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol?
The IUPAC name of 3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol (CID 170847710) is 3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol.
What is the SMILES notation for 3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol?
The canonical SMILES for 3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol is CCC(O)(C#CC1(CC)OC1C)CC.
What is the InChIKey of 3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol?
The InChIKey is IWFWCPYQPBPBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-11(13,6-2)8-9-12(7-3)10(4)14-12/h10,13H,5-7H2,1-4H3.
What are the key properties of 3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol?
3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-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 3-ethyl-1-(2-ethyl-3-methyloxiran-2-yl)pent-1-yn-3-ol is sourced from PubChem (CID 170847710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).