ethyl 2-(3-hexyloxiran-2-yl)acetate

C12H22O3 — CID 14704463

IUPACethyl 2-(3-hexyloxiran-2-yl)acetate
SMILESCCCCCCC1OC1CC(=O)OCC
InChIInChI=1S/C12H22O3/c1-3-5-6-7-8-10-11(15-10)9-12(13)14-4-2/h10-11H,3-9H2,1-2H3
InChIKeyIDOCTUWXJMYKJX-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.68
Rot. Bonds8

About ethyl 2-(3-hexyloxiran-2-yl)acetate

ethyl 2-(3-hexyloxiran-2-yl)acetate (PubChem CID 14704463) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 2-(3-hexyloxiran-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-hexyloxiran-2-yl)acetate
PubChem CID14704463
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 2-(3-hexyloxiran-2-yl)acetate
SMILESCCCCCCC1OC1CC(=O)OCC
InChIInChI=1S/C12H22O3/c1-3-5-6-7-8-10-11(15-10)9-12(13)14-4-2/h10-11H,3-9H2,1-2H3
InChIKeyIDOCTUWXJMYKJX-UHFFFAOYSA-N
XLogP2.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hexyloxiran-2-yl)acetate?
The IUPAC name of ethyl 2-(3-hexyloxiran-2-yl)acetate (CID 14704463) is ethyl 2-(3-hexyloxiran-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-hexyloxiran-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-hexyloxiran-2-yl)acetate is CCCCCCC1OC1CC(=O)OCC.
What is the InChIKey of ethyl 2-(3-hexyloxiran-2-yl)acetate?
The InChIKey is IDOCTUWXJMYKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-5-6-7-8-10-11(15-10)9-12(13)14-4-2/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(3-hexyloxiran-2-yl)acetate?
ethyl 2-(3-hexyloxiran-2-yl)acetate has a molecular weight of 214.30 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hexyloxiran-2-yl)acetate is sourced from PubChem (CID 14704463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).