diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate

C16H24O5 — CID 139639928

IUPACdiethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate
SMILESC/C=C/C=C/CC(C[C@H]1CO1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O5/c1-4-7-8-9-10-16(11-13-12-21-13,14(17)19-5-2)15(18)20-6-3/h4,7-9,13H,5-6,10-12H2,1-3H3/b7-4+,9-8+/t13-/m0/s1
InChIKeyQBDLSEZVFRAXLT-WKOLDJRISA-N
MW296.36 g/mol
LogP2.41
Rot. Bonds9

About diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate

diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate (PubChem CID 139639928) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate
PubChem CID139639928
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namediethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate
SMILESC/C=C/C=C/CC(C[C@H]1CO1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O5/c1-4-7-8-9-10-16(11-13-12-21-13,14(17)19-5-2)15(18)20-6-3/h4,7-9,13H,5-6,10-12H2,1-3H3/b7-4+,9-8+/t13-/m0/s1
InChIKeyQBDLSEZVFRAXLT-WKOLDJRISA-N
XLogP2.41
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate?
The IUPAC name of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate (CID 139639928) is diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate is C/C=C/C=C/CC(C[C@H]1CO1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate?
The InChIKey is QBDLSEZVFRAXLT-WKOLDJRISA-N. The full InChI is InChI=1S/C16H24O5/c1-4-7-8-9-10-16(11-13-12-21-13,14(17)19-5-2)15(18)20-6-3/h4,7-9,13H,5-6,10-12H2,1-3H3/b7-4+,9-8+/t13-/m0/s1.
What are the key properties of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate?
diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate has a molecular weight of 296.36 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate is sourced from PubChem (CID 139639928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).