[2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate

C34H46O8 — CID 139711955

About [2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate

[2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate (PubChem CID 139711955) has the molecular formula C34H46O8 and a molecular weight of 582.73 g/mol. Its IUPAC name is [2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate.

Molecular Properties

• Compound Name: [2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
• PubChem CID: 139711955
• Molecular Formula: C34H46O8
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.32
• IUPAC Name: [2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
• SMILES: CC(=O)Oc1cc(OC(C)=O)c(OC(C)=O)c(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c1OC(C)=O
• InChI: InChI=1S/C34H46O8/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-30-33(41-28(8)37)31(39-26(6)35)21-32(40-27(7)36)34(30)42-29(9)38/h13,15,17,19,21H,10-12,14,16,18,20H2,1-9H3
• InChIKey: DZLYMBUUKGRENC-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate?

The IUPAC name of [2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate (CID 139711955) is [2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate.

What is the SMILES notation for [2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate?

The canonical SMILES for [2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate is CC(=O)Oc1cc(OC(C)=O)c(OC(C)=O)c(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c1OC(C)=O.

What is the InChIKey of [2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate?

The InChIKey is DZLYMBUUKGRENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O8/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-30-33(41-28(8)37)31(39-26(6)35)21-32(40-27(7)36)34(30)42-29(9)38/h13,15,17,19,21H,10-12,14,16,18,20H2,1-9H3.

What are the key properties of [2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate?

[2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate has a molecular weight of 582.73 g/mol, XLogP of 8.08, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate is sourced from PubChem (CID 139711955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).