tert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane

C29H50OSi — CID 102573369

IUPACtert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane
SMILESCC1=C(C/C=C(\C)C=C=C(/C(C)=C/CO[Si](C)(C)C(C)(C)C)C(C)C)C(C)(C)CCC1
InChIInChI=1S/C29H50OSi/c1-22(2)26(24(4)19-21-30-31(11,12)28(6,7)8)17-15-23(3)16-18-27-25(5)14-13-20-29(27,9)10/h15-16,19,22H,13-14,18,20-21H2,1-12H3/b23-16+,24-19+
InChIKeyBGCWLLUDMMPVFO-FXSINEHXSA-N
MW442.80 g/mol
LogP9.56
Rot. Bonds8

About tert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane

tert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane (PubChem CID 102573369) has the molecular formula C29H50OSi and a molecular weight of 442.80 g/mol. Its IUPAC name is tert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane
PubChem CID102573369
Molecular FormulaC29H50OSi
Molecular Weight442.80 g/mol
Exact Mass442.36
IUPAC Nametert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane
SMILESCC1=C(C/C=C(\C)C=C=C(/C(C)=C/CO[Si](C)(C)C(C)(C)C)C(C)C)C(C)(C)CCC1
InChIInChI=1S/C29H50OSi/c1-22(2)26(24(4)19-21-30-31(11,12)28(6,7)8)17-15-23(3)16-18-27-25(5)14-13-20-29(27,9)10/h15-16,19,22H,13-14,18,20-21H2,1-12H3/b23-16+,24-19+
InChIKeyBGCWLLUDMMPVFO-FXSINEHXSA-N
XLogP9.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.80
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane (CID 102573369) is tert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane is CC1=C(C/C=C(\C)C=C=C(/C(C)=C/CO[Si](C)(C)C(C)(C)C)C(C)C)C(C)(C)CCC1.
What is the InChIKey of tert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane?
The InChIKey is BGCWLLUDMMPVFO-FXSINEHXSA-N. The full InChI is InChI=1S/C29H50OSi/c1-22(2)26(24(4)19-21-30-31(11,12)28(6,7)8)17-15-23(3)16-18-27-25(5)14-13-20-29(27,9)10/h15-16,19,22H,13-14,18,20-21H2,1-12H3/b23-16+,24-19+.
What are the key properties of tert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane?
tert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane has a molecular weight of 442.80 g/mol, XLogP of 9.56, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2E,7E)-3,7-dimethyl-4-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,5,7-tetraenoxy]-dimethylsilane is sourced from PubChem (CID 102573369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).