bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate

C34H44O14 — CID 12501641

About bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate

bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate (PubChem CID 12501641) has the molecular formula C34H44O14 and a molecular weight of 676.71 g/mol. Its IUPAC name is bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate.

Molecular Properties

• Compound Name: bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate
• PubChem CID: 12501641
• Molecular Formula: C34H44O14
• Molecular Weight: 676.71 g/mol
• Exact Mass: 676.27
• IUPAC Name: bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate
• SMILES: O=C(/C=C/C(=O)OCc1ccc2c(c1)OCCOCCOCCOCCO2)OCc1ccc2c(c1)OCCOCCOCCOCCO2
• InChI: InChI=1S/C34H44O14/c35-33(47-25-27-1-3-29-31(23-27)45-21-17-41-13-9-37-7-11-39-15-19-43-29)5-6-34(36)48-26-28-2-4-30-32(24-28)46-22-18-42-14-10-38-8-12-40-16-20-44-30/h1-6,23-24H,7-22,25-26H2/b6-5+
• InChIKey: PHKVPLHUBJKHTC-AATRIKPKSA-N
• XLogP: 2.67
• TPSA: 144.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.71
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate?

The IUPAC name of bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate (CID 12501641) is bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate.

What is the SMILES notation for bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate?

The canonical SMILES for bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OCc1ccc2c(c1)OCCOCCOCCOCCO2)OCc1ccc2c(c1)OCCOCCOCCOCCO2.

What is the InChIKey of bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate?

The InChIKey is PHKVPLHUBJKHTC-AATRIKPKSA-N. The full InChI is InChI=1S/C34H44O14/c35-33(47-25-27-1-3-29-31(23-27)45-21-17-41-13-9-37-7-11-39-15-19-43-29)5-6-34(36)48-26-28-2-4-30-32(24-28)46-22-18-42-14-10-38-8-12-40-16-20-44-30/h1-6,23-24H,7-22,25-26H2/b6-5+.

What are the key properties of bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate?

bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate has a molecular weight of 676.71 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate is sourced from PubChem (CID 12501641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).