2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

C29H49NO3 — CID 91360040

About 2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (PubChem CID 91360040) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is 2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

• Compound Name: 2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
• PubChem CID: 91360040
• Molecular Formula: C29H49NO3
• Molecular Weight: 459.72 g/mol
• Exact Mass: 459.37
• IUPAC Name: 2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
• SMILES: Cc1c(O)c(CN=O)c(C)c2c1CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C29H49NO3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-29(7)18-16-25-23(5)27(31)26(19-30-32)24(6)28(25)33-29/h20-22,31H,8-19H2,1-7H3
• InChIKey: NAAJPNHLZJSXPB-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.72
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?

The IUPAC name of 2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (CID 91360040) is 2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

What is the SMILES notation for 2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?

The canonical SMILES for 2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is Cc1c(O)c(CN=O)c(C)c2c1CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of 2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?

The InChIKey is NAAJPNHLZJSXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-29(7)18-16-25-23(5)27(31)26(19-30-32)24(6)28(25)33-29/h20-22,31H,8-19H2,1-7H3.

What are the key properties of 2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?

2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol has a molecular weight of 459.72 g/mol, XLogP of 8.80, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,8-trimethyl-7-(nitrosomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 91360040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).