diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate

C13H22O5 — CID 10682628

IUPACdiethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate
SMILESCCOC(=O)C(CC/C=C/[C@H](C)O)C(=O)OCC
InChIInChI=1S/C13H22O5/c1-4-17-12(15)11(13(16)18-5-2)9-7-6-8-10(3)14/h6,8,10-11,14H,4-5,7,9H2,1-3H3/b8-6+/t10-/m0/s1
InChIKeyLYRFLJBZJYJRQH-PCGIRMHASA-N
MW258.31 g/mol
LogP1.45
Rot. Bonds8

About diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate

diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate (PubChem CID 10682628) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate
PubChem CID10682628
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namediethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate
SMILESCCOC(=O)C(CC/C=C/[C@H](C)O)C(=O)OCC
InChIInChI=1S/C13H22O5/c1-4-17-12(15)11(13(16)18-5-2)9-7-6-8-10(3)14/h6,8,10-11,14H,4-5,7,9H2,1-3H3/b8-6+/t10-/m0/s1
InChIKeyLYRFLJBZJYJRQH-PCGIRMHASA-N
XLogP1.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate (CID 10682628) is diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate is CCOC(=O)C(CC/C=C/[C@H](C)O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate?
The InChIKey is LYRFLJBZJYJRQH-PCGIRMHASA-N. The full InChI is InChI=1S/C13H22O5/c1-4-17-12(15)11(13(16)18-5-2)9-7-6-8-10(3)14/h6,8,10-11,14H,4-5,7,9H2,1-3H3/b8-6+/t10-/m0/s1.
What are the key properties of diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate?
diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E,5S)-5-hydroxyhex-3-enyl]propanedioate is sourced from PubChem (CID 10682628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).