ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate

C10H16O3 — CID 11206194

IUPACethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate
SMILESCCC[C@@H]1O[C@H]1/C=C/C(=O)OCC
InChIInChI=1S/C10H16O3/c1-3-5-8-9(13-8)6-7-10(11)12-4-2/h6-9H,3-5H2,1-2H3/b7-6+/t8-,9-/m0/s1
InChIKeyBUKAATILRJUHFS-YKAJXJTPSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds5

About ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate

ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate (PubChem CID 11206194) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate
PubChem CID11206194
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate
SMILESCCC[C@@H]1O[C@H]1/C=C/C(=O)OCC
InChIInChI=1S/C10H16O3/c1-3-5-8-9(13-8)6-7-10(11)12-4-2/h6-9H,3-5H2,1-2H3/b7-6+/t8-,9-/m0/s1
InChIKeyBUKAATILRJUHFS-YKAJXJTPSA-N
XLogP1.67
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
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 ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate (CID 11206194) is ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate is CCC[C@@H]1O[C@H]1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate?
The InChIKey is BUKAATILRJUHFS-YKAJXJTPSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-5-8-9(13-8)6-7-10(11)12-4-2/h6-9H,3-5H2,1-2H3/b7-6+/t8-,9-/m0/s1.
What are the key properties of ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 11206194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).