diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate

C23H30O5 — CID 10362725

IUPACdiethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/COCc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H30O5/c1-4-7-11-16-23(21(24)27-5-2,22(25)28-6-3)17-12-13-18-26-19-20-14-9-8-10-15-20/h4,7-15H,1,5-6,16-19H2,2-3H3/b11-7+,13-12+
InChIKeyLZGTYDJPVLETGR-FREZGGHOSA-N
MW386.49 g/mol
LogP4.39
Rot. Bonds13

About diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate

diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate (PubChem CID 10362725) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate
PubChem CID10362725
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Namediethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/COCc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H30O5/c1-4-7-11-16-23(21(24)27-5-2,22(25)28-6-3)17-12-13-18-26-19-20-14-9-8-10-15-20/h4,7-15H,1,5-6,16-19H2,2-3H3/b11-7+,13-12+
InChIKeyLZGTYDJPVLETGR-FREZGGHOSA-N
XLogP4.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate (CID 10362725) is diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate is C=C/C=C/CC(C/C=C/COCc1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate?
The InChIKey is LZGTYDJPVLETGR-FREZGGHOSA-N. The full InChI is InChI=1S/C23H30O5/c1-4-7-11-16-23(21(24)27-5-2,22(25)28-6-3)17-12-13-18-26-19-20-14-9-8-10-15-20/h4,7-15H,1,5-6,16-19H2,2-3H3/b11-7+,13-12+.
What are the key properties of diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate?
diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate has a molecular weight of 386.49 g/mol, XLogP of 4.39, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate is sourced from PubChem (CID 10362725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).