3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid

C25H36O5 — CID 85417904

About 3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid

3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid (PubChem CID 85417904) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid.

Molecular Properties

• Compound Name: 3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid
• PubChem CID: 85417904
• Molecular Formula: C25H36O5
• Molecular Weight: 416.56 g/mol
• Exact Mass: 416.26
• IUPAC Name: 3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid
• SMILES: CC(C=O)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)C(C)=CC(=O)O
• InChI: InChI=1S/C25H36O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,27,28)
• InChIKey: AOJDLUWCHJXNCH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.56
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid?

The IUPAC name of 3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid (CID 85417904) is 3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid.

What is the SMILES notation for 3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid?

The canonical SMILES for 3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid is CC(C=O)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)C(C)=CC(=O)O.

What is the InChIKey of 3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid?

The InChIKey is AOJDLUWCHJXNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,27,28).

What are the key properties of 3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid?

3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid has a molecular weight of 416.56 g/mol, XLogP of 5.89, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid is sourced from PubChem (CID 85417904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).