diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate

C38H40O8 — CID 138972057

About diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate

diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate (PubChem CID 138972057) has the molecular formula C38H40O8 and a molecular weight of 624.73 g/mol. Its IUPAC name is diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate.

Molecular Properties

• Compound Name: diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate
• PubChem CID: 138972057
• Molecular Formula: C38H40O8
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.27
• IUPAC Name: diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate
• SMILES: CCOC(=O)/C=C/C(/C=C/C(=O)OCC)=C(/C=C/C(=C(/C=C/C(=O)OCC)/C=C/C(=O)OCC)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H40O8/c1-5-43-35(39)25-19-31(20-26-36(40)44-6-2)33(29-15-11-9-12-16-29)23-24-34(30-17-13-10-14-18-30)32(21-27-37(41)45-7-3)22-28-38(42)46-8-4/h9-28H,5-8H2,1-4H3/b24-23+,25-19+,26-20+,27-21+,28-22+
• InChIKey: NOYVDZFPFBKJJJ-FPUFIWGUSA-N
• XLogP: 6.93
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate?

The IUPAC name of diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate (CID 138972057) is diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate.

What is the SMILES notation for diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate?

The canonical SMILES for diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate is CCOC(=O)/C=C/C(/C=C/C(=O)OCC)=C(/C=C/C(=C(/C=C/C(=O)OCC)/C=C/C(=O)OCC)c1ccccc1)c1ccccc1.

What is the InChIKey of diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate?

The InChIKey is NOYVDZFPFBKJJJ-FPUFIWGUSA-N. The full InChI is InChI=1S/C38H40O8/c1-5-43-35(39)25-19-31(20-26-36(40)44-6-2)33(29-15-11-9-12-16-29)23-24-34(30-17-13-10-14-18-30)32(21-27-37(41)45-7-3)22-28-38(42)46-8-4/h9-28H,5-8H2,1-4H3/b24-23+,25-19+,26-20+,27-21+,28-22+.

What are the key properties of diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate?

diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate has a molecular weight of 624.73 g/mol, XLogP of 6.93, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate is sourced from PubChem (CID 138972057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).