(2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate

C12H20O3 — CID 174648994

IUPAC(2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate
SMILESCCC(C)=CC(=O)OC1(CC)OC1CC
InChIInChI=1S/C12H20O3/c1-5-9(4)8-11(13)15-12(7-3)10(6-2)14-12/h8,10H,5-7H2,1-4H3
InChIKeyDVDOKLRUDGZBBF-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.80
Rot. Bonds5

About (2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate

(2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate (PubChem CID 174648994) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate.

Molecular Properties

Compound Name(2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate
PubChem CID174648994
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate
SMILESCCC(C)=CC(=O)OC1(CC)OC1CC
InChIInChI=1S/C12H20O3/c1-5-9(4)8-11(13)15-12(7-3)10(6-2)14-12/h8,10H,5-7H2,1-4H3
InChIKeyDVDOKLRUDGZBBF-UHFFFAOYSA-N
XLogP2.80
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate?
The IUPAC name of (2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate (CID 174648994) is (2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate.
What is the SMILES notation for (2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate?
The canonical SMILES for (2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate is CCC(C)=CC(=O)OC1(CC)OC1CC.
What is the InChIKey of (2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate?
The InChIKey is DVDOKLRUDGZBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-9(4)8-11(13)15-12(7-3)10(6-2)14-12/h8,10H,5-7H2,1-4H3.
What are the key properties of (2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate?
(2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate is sourced from PubChem (CID 174648994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).