2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one

C28H41O2P — CID 70821602

About 2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one

2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one (PubChem CID 70821602) has the molecular formula C28H41O2P and a molecular weight of 440.61 g/mol. Its IUPAC name is 2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one.

Molecular Properties

• Compound Name: 2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one
• PubChem CID: 70821602
• Molecular Formula: C28H41O2P
• Molecular Weight: 440.61 g/mol
• Exact Mass: 440.28
• IUPAC Name: 2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CC(=O)c2cc(P)c(C)c(C)c2O1
• InChI: InChI=1S/C28H41O2P/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-28(7)18-25(29)24-17-26(31)22(5)23(6)27(24)30-28/h11,13,15,17H,8-10,12,14,16,18,31H2,1-7H3/b20-13+,21-15+
• InChIKey: OJRMAPDPHUMMTK-RSKMIKRQSA-N
• XLogP: 7.73
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.61
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one?

The IUPAC name of 2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one (CID 70821602) is 2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one.

What is the SMILES notation for 2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one?

The canonical SMILES for 2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CC(=O)c2cc(P)c(C)c(C)c2O1.

What is the InChIKey of 2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one?

The InChIKey is OJRMAPDPHUMMTK-RSKMIKRQSA-N. The full InChI is InChI=1S/C28H41O2P/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-28(7)18-25(29)24-17-26(31)22(5)23(6)27(24)30-28/h11,13,15,17H,8-10,12,14,16,18,31H2,1-7H3/b20-13+,21-15+.

What are the key properties of 2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one?

2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one has a molecular weight of 440.61 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one is sourced from PubChem (CID 70821602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).