ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate

C12H20O4 — CID 102185236

IUPACethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate
SMILESCCOC(=O)/C=C/CCC[C@@H]1O[C@H]1[C@H](C)O
InChIInChI=1S/C12H20O4/c1-3-15-11(14)8-6-4-5-7-10-12(16-10)9(2)13/h6,8-10,12-13H,3-5,7H2,1-2H3/b8-6+/t9-,10-,12-/m0/s1
InChIKeyXVVRBYRRHYBSIC-PEZAXPGOSA-N
MW228.29 g/mol
LogP1.42
Rot. Bonds7

About ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate

ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate (PubChem CID 102185236) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate
PubChem CID102185236
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate
SMILESCCOC(=O)/C=C/CCC[C@@H]1O[C@H]1[C@H](C)O
InChIInChI=1S/C12H20O4/c1-3-15-11(14)8-6-4-5-7-10-12(16-10)9(2)13/h6,8-10,12-13H,3-5,7H2,1-2H3/b8-6+/t9-,10-,12-/m0/s1
InChIKeyXVVRBYRRHYBSIC-PEZAXPGOSA-N
XLogP1.42
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate?
The IUPAC name of ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate (CID 102185236) is ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate.
What is the SMILES notation for ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate?
The canonical SMILES for ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate is CCOC(=O)/C=C/CCC[C@@H]1O[C@H]1[C@H](C)O.
What is the InChIKey of ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate?
The InChIKey is XVVRBYRRHYBSIC-PEZAXPGOSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-15-11(14)8-6-4-5-7-10-12(16-10)9(2)13/h6,8-10,12-13H,3-5,7H2,1-2H3/b8-6+/t9-,10-,12-/m0/s1.
What are the key properties of ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate?
ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate is sourced from PubChem (CID 102185236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).