2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid

C30H48O5 — CID 160909322

About 2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid

2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid (PubChem CID 160909322) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is 2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid
• PubChem CID: 160909322
• Molecular Formula: C30H48O5
• Molecular Weight: 488.71 g/mol
• Exact Mass: 488.35
• IUPAC Name: 2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCOC(=O)COCC(=O)O
• InChI: InChI=1S/C30H48O5/c1-24(2)12-9-15-27(5)18-10-16-25(3)13-7-8-14-26(4)17-11-19-28(6)20-21-35-30(33)23-34-22-29(31)32/h12-14,18-19H,7-11,15-17,20-23H2,1-6H3,(H,31,32)/b25-13+,26-14+,27-18+,28-19+
• InChIKey: RGYUDWOQLUDUQE-QOEMZADFSA-N
• XLogP: 7.89
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.71
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid (CID 160909322) is 2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCOC(=O)COCC(=O)O.

What is the InChIKey of 2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid?

The InChIKey is RGYUDWOQLUDUQE-QOEMZADFSA-N. The full InChI is InChI=1S/C30H48O5/c1-24(2)12-9-15-27(5)18-10-16-25(3)13-7-8-14-26(4)17-11-19-28(6)20-21-35-30(33)23-34-22-29(31)32/h12-14,18-19H,7-11,15-17,20-23H2,1-6H3,(H,31,32)/b25-13+,26-14+,27-18+,28-19+.

What are the key properties of 2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid?

2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid has a molecular weight of 488.71 g/mol, XLogP of 7.89, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid is sourced from PubChem (CID 160909322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).