2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol

C26H41NO4 — CID 134280411

About 2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol

2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol (PubChem CID 134280411) has the molecular formula C26H41NO4 and a molecular weight of 431.62 g/mol. Its IUPAC name is 2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol.

Molecular Properties

• Compound Name: 2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol
• PubChem CID: 134280411
• Molecular Formula: C26H41NO4
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.30
• IUPAC Name: 2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol
• SMILES: CCCCCCCCCCC/C(=C/C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)[N+](=O)[O-]
• InChI: InChI=1S/C26H41NO4/c1-6-7-8-9-10-11-12-13-14-15-22(27(29)30)18-26(5)17-16-23-21(4)24(28)19(2)20(3)25(23)31-26/h18,28H,6-17H2,1-5H3/b22-18-
• InChIKey: NSYGYBFGRRSQDO-PYCFMQQDSA-N
• XLogP: 7.48
• TPSA: 72.60 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	431.62
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol?

The IUPAC name of 2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol (CID 134280411) is 2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol.

What is the SMILES notation for 2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol?

The canonical SMILES for 2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol is CCCCCCCCCCC/C(=C/C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)[N+](=O)[O-].

What is the InChIKey of 2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol?

The InChIKey is NSYGYBFGRRSQDO-PYCFMQQDSA-N. The full InChI is InChI=1S/C26H41NO4/c1-6-7-8-9-10-11-12-13-14-15-22(27(29)30)18-26(5)17-16-23-21(4)24(28)19(2)20(3)25(23)31-26/h18,28H,6-17H2,1-5H3/b22-18-.

What are the key properties of 2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol?

2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol has a molecular weight of 431.62 g/mol, XLogP of 7.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 134280411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).