5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol

C28H42O3 — CID 78115557

About 5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol

5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol (PubChem CID 78115557) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

• Compound Name: 5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
• PubChem CID: 78115557
• Molecular Formula: C28H42O3
• Molecular Weight: 426.64 g/mol
• Exact Mass: 426.31
• IUPAC Name: 5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2c(CO)c(O)cc(C)c2O1
• InChI: InChI=1S/C28H42O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-28(6)17-15-24-25(19-29)26(30)18-23(5)27(24)31-28/h10,12,14,18,29-30H,7-9,11,13,15-17,19H2,1-6H3
• InChIKey: NIJCUJIFUHIPOF-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.64
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol?

The IUPAC name of 5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol (CID 78115557) is 5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol.

What is the SMILES notation for 5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol?

The canonical SMILES for 5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol is CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2c(CO)c(O)cc(C)c2O1.

What is the InChIKey of 5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol?

The InChIKey is NIJCUJIFUHIPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-28(6)17-15-24-25(19-29)26(30)18-23(5)27(24)31-28/h10,12,14,18,29-30H,7-9,11,13,15-17,19H2,1-6H3.

What are the key properties of 5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol?

5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol has a molecular weight of 426.64 g/mol, XLogP of 7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 78115557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).