ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate

C8H14O4 — CID 11217530

IUPACethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](O)[C@H](C)O
InChIInChI=1S/C8H14O4/c1-3-12-8(11)5-4-7(10)6(2)9/h4-7,9-10H,3H2,1-2H3/b5-4+/t6-,7-/m0/s1
InChIKeyXDXGQILMSPBVGA-UGLWGPHMSA-N
MW174.20 g/mol
LogP-0.15
Rot. Bonds4

About ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate

ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate (PubChem CID 11217530) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate
PubChem CID11217530
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nameethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](O)[C@H](C)O
InChIInChI=1S/C8H14O4/c1-3-12-8(11)5-4-7(10)6(2)9/h4-7,9-10H,3H2,1-2H3/b5-4+/t6-,7-/m0/s1
InChIKeyXDXGQILMSPBVGA-UGLWGPHMSA-N
XLogP-0.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate?
The IUPAC name of ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate (CID 11217530) is ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate.
What is the SMILES notation for ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate?
The canonical SMILES for ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate is CCOC(=O)/C=C/[C@H](O)[C@H](C)O.
What is the InChIKey of ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate?
The InChIKey is XDXGQILMSPBVGA-UGLWGPHMSA-N. The full InChI is InChI=1S/C8H14O4/c1-3-12-8(11)5-4-7(10)6(2)9/h4-7,9-10H,3H2,1-2H3/b5-4+/t6-,7-/m0/s1.
What are the key properties of ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate?
ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate has a molecular weight of 174.20 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate is sourced from PubChem (CID 11217530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).