7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C26H26O4 — CID 142067649

About 7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 142067649) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

• Compound Name: 7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
• PubChem CID: 142067649
• Molecular Formula: C26H26O4
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.18
• IUPAC Name: 7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
• SMILES: CC(C)(C)CC(C)(C)c1ccc(Oc2cc3c4c(cccc4c2)C(=O)OC3=O)cc1
• InChI: InChI=1S/C26H26O4/c1-25(2,3)15-26(4,5)17-9-11-18(12-10-17)29-19-13-16-7-6-8-20-22(16)21(14-19)24(28)30-23(20)27/h6-14H,15H2,1-5H3
• InChIKey: DRKRJMYLTGMHNU-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?

The IUPAC name of 7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 142067649) is 7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

What is the SMILES notation for 7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?

The canonical SMILES for 7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is CC(C)(C)CC(C)(C)c1ccc(Oc2cc3c4c(cccc4c2)C(=O)OC3=O)cc1.

What is the InChIKey of 7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?

The InChIKey is DRKRJMYLTGMHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-25(2,3)15-26(4,5)17-9-11-18(12-10-17)29-19-13-16-7-6-8-20-22(16)21(14-19)24(28)30-23(20)27/h6-14H,15H2,1-5H3.

What are the key properties of 7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?

7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 402.49 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 142067649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).