3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol

C26H44O2Si — CID 15489656

IUPAC3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1O
InChIInChI=1S/C26H44O2Si/c1-20(14-15-23-22(3)24(27)16-18-26(23,7)8)12-11-13-21(2)17-19-28-29(9,10)25(4,5)6/h11-15,17,24,27H,16,18-19H2,1-10H3/b13-11-,15-14+,20-12+,21-17+
InChIKeyASCXFCPPFPTASZ-VCGPBGEHSA-N
MW416.72 g/mol
LogP7.51
Rot. Bonds7

About 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol

3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol (PubChem CID 15489656) has the molecular formula C26H44O2Si and a molecular weight of 416.72 g/mol. Its IUPAC name is 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
PubChem CID15489656
Molecular FormulaC26H44O2Si
Molecular Weight416.72 g/mol
Exact Mass416.31
IUPAC Name3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1O
InChIInChI=1S/C26H44O2Si/c1-20(14-15-23-22(3)24(27)16-18-26(23,7)8)12-11-13-21(2)17-19-28-29(9,10)25(4,5)6/h11-15,17,24,27H,16,18-19H2,1-10H3/b13-11-,15-14+,20-12+,21-17+
InChIKeyASCXFCPPFPTASZ-VCGPBGEHSA-N
XLogP7.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol (CID 15489656) is 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol is CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1O.
What is the InChIKey of 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The InChIKey is ASCXFCPPFPTASZ-VCGPBGEHSA-N. The full InChI is InChI=1S/C26H44O2Si/c1-20(14-15-23-22(3)24(27)16-18-26(23,7)8)12-11-13-21(2)17-19-28-29(9,10)25(4,5)6/h11-15,17,24,27H,16,18-19H2,1-10H3/b13-11-,15-14+,20-12+,21-17+.
What are the key properties of 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol has a molecular weight of 416.72 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 15489656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).