4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one

C24H36O4 — CID 123501860

About 4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one

4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one (PubChem CID 123501860) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one
• PubChem CID: 123501860
• Molecular Formula: C24H36O4
• Molecular Weight: 388.55 g/mol
• Exact Mass: 388.26
• IUPAC Name: 4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one
• SMILES: COC1=C(OC)C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)C)C1=O
• InChI: InChI=1S/C24H36O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,21,25H,8-9,11,13,15H2,1-7H3
• InChIKey: NSYWZTHDQGEYNV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one?

The IUPAC name of 4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one (CID 123501860) is 4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one.

What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one?

The canonical SMILES for 4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one is COC1=C(OC)C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)C)C1=O.

What is the InChIKey of 4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one?

The InChIKey is NSYWZTHDQGEYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,21,25H,8-9,11,13,15H2,1-7H3.

What are the key properties of 4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one?

4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one has a molecular weight of 388.55 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 123501860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).