6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde

C28H40O3 — CID 74033415

About 6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde

6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde (PubChem CID 74033415) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde.

Molecular Properties

• Compound Name: 6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde
• PubChem CID: 74033415
• Molecular Formula: C28H40O3
• Molecular Weight: 424.63 g/mol
• Exact Mass: 424.30
• IUPAC Name: 6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2cc(O)c(C=O)c(C)c2O1
• InChI: InChI=1S/C28H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-28(6)17-15-24-18-26(30)25(19-29)23(5)27(24)31-28/h10,12,14,18-19,30H,7-9,11,13,15-17H2,1-6H3
• InChIKey: YZVVWGKWMXQUIQ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.63
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde?

The IUPAC name of 6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde (CID 74033415) is 6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde.

What is the SMILES notation for 6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde?

The canonical SMILES for 6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde is CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2cc(O)c(C=O)c(C)c2O1.

What is the InChIKey of 6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde?

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

What are the key properties of 6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde?

6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde has a molecular weight of 424.63 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde is sourced from PubChem (CID 74033415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).