(2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

C28H46O3Si — CID 11826635

About (2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

(2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol (PubChem CID 11826635) has the molecular formula C28H46O3Si and a molecular weight of 458.76 g/mol. Its IUPAC name is (2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol.

Molecular Properties

• Compound Name: (2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
• PubChem CID: 11826635
• Molecular Formula: C28H46O3Si
• Molecular Weight: 458.76 g/mol
• Exact Mass: 458.32
• IUPAC Name: (2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
• SMILES: COc1ccc(O[Si](C)(C)C(C)(C)C)c(C/C(C)=C\CC/C(C)=C/CC/C(C)=C/CO)c1
• InChI: InChI=1S/C28H46O3Si/c1-22(12-10-14-23(2)18-19-29)13-11-15-24(3)20-25-21-26(30-7)16-17-27(25)31-32(8,9)28(4,5)6/h12,15-18,21,29H,10-11,13-14,19-20H2,1-9H3/b22-12+,23-18+,24-15-
• InChIKey: LCPCHBWHQKHYTP-CMEQSONPSA-N
• XLogP: 8.01
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.76
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol?

The IUPAC name of (2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol (CID 11826635) is (2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol.

What is the SMILES notation for (2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol?

The canonical SMILES for (2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol is COc1ccc(O[Si](C)(C)C(C)(C)C)c(C/C(C)=C\CC/C(C)=C/CC/C(C)=C/CO)c1.

What is the InChIKey of (2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol?

The InChIKey is LCPCHBWHQKHYTP-CMEQSONPSA-N. The full InChI is InChI=1S/C28H46O3Si/c1-22(12-10-14-23(2)18-19-29)13-11-15-24(3)20-25-21-26(30-7)16-17-27(25)31-32(8,9)28(4,5)6/h12,15-18,21,29H,10-11,13-14,19-20H2,1-9H3/b22-12+,23-18+,24-15-.

What are the key properties of (2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol?

(2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol has a molecular weight of 458.76 g/mol, XLogP of 8.01, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol is sourced from PubChem (CID 11826635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).