ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate

C11H16O5 — CID 135038320

IUPACethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate
SMILESC=C[C@H](O)[C@@H](O)COCC#CC(=O)OCC
InChIInChI=1S/C11H16O5/c1-3-9(12)10(13)8-15-7-5-6-11(14)16-4-2/h3,9-10,12-13H,1,4,7-8H2,2H3/t9-,10-/m0/s1
InChIKeyCEYVQQVSLPYRDE-UWVGGRQHSA-N
MW228.24 g/mol
LogP-0.52
Rot. Bonds6

About ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate

ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate (PubChem CID 135038320) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate
PubChem CID135038320
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate
SMILESC=C[C@H](O)[C@@H](O)COCC#CC(=O)OCC
InChIInChI=1S/C11H16O5/c1-3-9(12)10(13)8-15-7-5-6-11(14)16-4-2/h3,9-10,12-13H,1,4,7-8H2,2H3/t9-,10-/m0/s1
InChIKeyCEYVQQVSLPYRDE-UWVGGRQHSA-N
XLogP-0.52
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate?
The IUPAC name of ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate (CID 135038320) is ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate.
What is the SMILES notation for ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate?
The canonical SMILES for ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate is C=C[C@H](O)[C@@H](O)COCC#CC(=O)OCC.
What is the InChIKey of ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate?
The InChIKey is CEYVQQVSLPYRDE-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-9(12)10(13)8-15-7-5-6-11(14)16-4-2/h3,9-10,12-13H,1,4,7-8H2,2H3/t9-,10-/m0/s1.
What are the key properties of ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate?
ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate has a molecular weight of 228.24 g/mol, XLogP of -0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate is sourced from PubChem (CID 135038320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).