2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C23H33FO3 — CID 160877266

About 2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 160877266) has the molecular formula C23H33FO3 and a molecular weight of 376.51 g/mol. Its IUPAC name is 2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 160877266
• Molecular Formula: C23H33FO3
• Molecular Weight: 376.51 g/mol
• Exact Mass: 376.24
• IUPAC Name: 2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(CC[C@](C)(O)CC/C=C(\C)CC/C=C(/C)F)=C(C)C1=O
• InChI: InChI=1S/C23H33FO3/c1-15(9-7-11-16(2)24)10-8-13-23(6,27)14-12-20-19(5)21(25)17(3)18(4)22(20)26/h10-11,27H,7-9,12-14H2,1-6H3/b15-10+,16-11-/t23-/m1/s1
• InChIKey: QBNMRYKEEIJJHG-HULAVRKRSA-N
• XLogP: 5.70
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.51
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 160877266) is 2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CC[C@](C)(O)CC/C=C(\C)CC/C=C(/C)F)=C(C)C1=O.

What is the InChIKey of 2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is QBNMRYKEEIJJHG-HULAVRKRSA-N. The full InChI is InChI=1S/C23H33FO3/c1-15(9-7-11-16(2)24)10-8-13-23(6,27)14-12-20-19(5)21(25)17(3)18(4)22(20)26/h10-11,27H,7-9,12-14H2,1-6H3/b15-10+,16-11-/t23-/m1/s1.

What are the key properties of 2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 376.51 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6E,10Z)-11-fluoro-3-hydroxy-3,7-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 160877266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).