2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione

C27H38O4 — CID 73041160

About 2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione

2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 73041160) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 73041160
• Molecular Formula: C27H38O4
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.28
• IUPAC Name: 2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione
• SMILES: CC(=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O)CCC=C(C)CCC(=O)C(C)(C)O
• InChI: InChI=1S/C27H38O4/c1-19(10-8-12-21(3)14-16-25(29)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)17-22(4)26(23)30/h9,12-13,17-18,31H,7-8,10-11,14-16H2,1-6H3
• InChIKey: LPKUYLCNVCJPTL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione (CID 73041160) is 2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione is CC(=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O)CCC=C(C)CCC(=O)C(C)(C)O.

What is the InChIKey of 2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is LPKUYLCNVCJPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4/c1-19(10-8-12-21(3)14-16-25(29)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)17-22(4)26(23)30/h9,12-13,17-18,31H,7-8,10-11,14-16H2,1-6H3.

What are the key properties of 2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione?

2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 426.60 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(15-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-2,6,10-trienyl)-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 73041160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).