[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate

C30H38O4 — CID 5379593

About [4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate

[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate (PubChem CID 5379593) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is [4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
• PubChem CID: 5379593
• Molecular Formula: C30H38O4
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.28
• IUPAC Name: [4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
• SMILES: CC(=O)Oc1c(C)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC(C)=O)c2ccccc12
• InChI: InChI=1S/C30H38O4/c1-20(2)12-10-13-21(3)14-11-15-22(4)18-19-26-23(5)29(33-24(6)31)27-16-8-9-17-28(27)30(26)34-25(7)32/h8-9,12,14,16-18H,10-11,13,15,19H2,1-7H3/b21-14+,22-18+
• InChIKey: LQOXSTKPVFKMOB-SEUYJHDCSA-N
• XLogP: 7.96
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate?

The IUPAC name of [4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate (CID 5379593) is [4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate.

What is the SMILES notation for [4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate?

The canonical SMILES for [4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate is CC(=O)Oc1c(C)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC(C)=O)c2ccccc12.

What is the InChIKey of [4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate?

The InChIKey is LQOXSTKPVFKMOB-SEUYJHDCSA-N. The full InChI is InChI=1S/C30H38O4/c1-20(2)12-10-13-21(3)14-11-15-22(4)18-19-26-23(5)29(33-24(6)31)27-16-8-9-17-28(27)30(26)34-25(7)32/h8-9,12,14,16-18H,10-11,13,15,19H2,1-7H3/b21-14+,22-18+.

What are the key properties of [4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate?

[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate has a molecular weight of 462.63 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate is sourced from PubChem (CID 5379593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).