2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione

C28H40O3 — CID 162968731

About 2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione

2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 162968731) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 162968731
• Molecular Formula: C28H40O3
• Molecular Weight: 424.63 g/mol
• Exact Mass: 424.30
• IUPAC Name: 2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
• SMILES: CO[C@@](C)(/C=C/C/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O)CCC=C(C)C
• InChI: InChI=1S/C28H40O3/c1-21(2)11-9-17-28(6,31-7)18-10-14-22(3)12-8-13-23(4)15-16-25-20-26(29)19-24(5)27(25)30/h10-12,15,18-20H,8-9,13-14,16-17H2,1-7H3/b18-10+,22-12+,23-15+/t28-/m1/s1
• InChIKey: XRHIGWQFMLXJDO-PUJKICBXSA-N
• XLogP: 7.17
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.63
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
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-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione (CID 162968731) is 2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione is CO[C@@](C)(/C=C/C/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O)CCC=C(C)C.

What is the InChIKey of 2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is XRHIGWQFMLXJDO-PUJKICBXSA-N. The full InChI is InChI=1S/C28H40O3/c1-21(2)11-9-17-28(6,31-7)18-10-14-22(3)12-8-13-23(4)15-16-25-20-26(29)19-24(5)27(25)30/h10-12,15,18-20H,8-9,13-14,16-17H2,1-7H3/b18-10+,22-12+,23-15+/t28-/m1/s1.

What are the key properties of 2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?

2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 424.63 g/mol, XLogP of 7.17, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 162968731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).