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

C9H14O3 — CID 132515341

IUPACethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@@H]1CC
InChIInChI=1S/C9H14O3/c1-3-7-8(12-7)5-6-9(10)11-4-2/h5-8H,3-4H2,1-2H3/b6-5+/t7-,8+/m1/s1
InChIKeyRGGCUAHERNQKCF-KTERXBQFSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds4

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

ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate (PubChem CID 132515341) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate
PubChem CID132515341
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@@H]1CC
InChIInChI=1S/C9H14O3/c1-3-7-8(12-7)5-6-9(10)11-4-2/h5-8H,3-4H2,1-2H3/b6-5+/t7-,8+/m1/s1
InChIKeyRGGCUAHERNQKCF-KTERXBQFSA-N
XLogP1.28
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
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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Related Compounds

ethyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate
CID 6156658
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127
ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11458791
ethyl (E)-3-[(4R,5R)-5-methyl-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11063436
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate
CID 10498319
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate
CID 54308981
ethyl (E)-3-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
CID 11383617
ethyl (Z)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11142483

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate (CID 132515341) is ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1O[C@@H]1CC.
What is the InChIKey of ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate?
The InChIKey is RGGCUAHERNQKCF-KTERXBQFSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-7-8(12-7)5-6-9(10)11-4-2/h5-8H,3-4H2,1-2H3/b6-5+/t7-,8+/m1/s1.
What are the key properties of ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 132515341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).