4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one

C27H40O2S — CID 136814234

About 4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one

4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one (PubChem CID 136814234) has the molecular formula C27H40O2S and a molecular weight of 428.68 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one
• PubChem CID: 136814234
• Molecular Formula: C27H40O2S
• Molecular Weight: 428.68 g/mol
• Exact Mass: 428.27
• IUPAC Name: 4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C1(C)SC(=O)C(C)=C1O
• InChI: InChI=1S/C27H40O2S/c1-20(2)12-8-13-21(3)14-9-15-22(4)16-10-17-23(5)18-11-19-27(7)25(28)24(6)26(29)30-27/h11-12,14,16,18-19,28H,8-10,13,15,17H2,1-7H3/b19-11+,21-14+,22-16+,23-18+
• InChIKey: CLFSQJCUSUSWLS-SQVXYHDESA-N
• XLogP: 8.55
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.68
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one?

The IUPAC name of 4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one (CID 136814234) is 4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one.

What is the SMILES notation for 4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one?

The canonical SMILES for 4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C1(C)SC(=O)C(C)=C1O.

What is the InChIKey of 4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one?

The InChIKey is CLFSQJCUSUSWLS-SQVXYHDESA-N. The full InChI is InChI=1S/C27H40O2S/c1-20(2)12-8-13-21(3)14-9-15-22(4)16-10-17-23(5)18-11-19-27(7)25(28)24(6)26(29)30-27/h11-12,14,16,18-19,28H,8-10,13,15,17H2,1-7H3/b19-11+,21-14+,22-16+,23-18+.

What are the key properties of 4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one?

4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one has a molecular weight of 428.68 g/mol, XLogP of 8.55, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one is sourced from PubChem (CID 136814234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).