(2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one

C17H29IO2Si — CID 10387408

IUPAC(2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one
SMILESC=CC/C(=C(/I)[Si](C)(C)C)C(OC(C)(C)C)C(=O)/C=C/C
InChIInChI=1S/C17H29IO2Si/c1-9-11-13(16(18)21(6,7)8)15(14(19)12-10-2)20-17(3,4)5/h9-10,12,15H,1,11H2,2-8H3/b12-10+,16-13+
InChIKeyWYXWLIJEMAKOTH-XBKMVRDJSA-N
MW420.41 g/mol
LogP5.46
Rot. Bonds7

About (2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one

(2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one (PubChem CID 10387408) has the molecular formula C17H29IO2Si and a molecular weight of 420.41 g/mol. Its IUPAC name is (2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one.

Molecular Properties

Compound Name(2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one
PubChem CID10387408
Molecular FormulaC17H29IO2Si
Molecular Weight420.41 g/mol
Exact Mass420.10
IUPAC Name(2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one
SMILESC=CC/C(=C(/I)[Si](C)(C)C)C(OC(C)(C)C)C(=O)/C=C/C
InChIInChI=1S/C17H29IO2Si/c1-9-11-13(16(18)21(6,7)8)15(14(19)12-10-2)20-17(3,4)5/h9-10,12,15H,1,11H2,2-8H3/b12-10+,16-13+
InChIKeyWYXWLIJEMAKOTH-XBKMVRDJSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E,8E)-5-[(2-methylpropan-2-yl)oxy]-6-prop-2-enyl-7-trimethylsilylundeca-2,6,8-trien-4-one
CID 9997919
(5Z)-5-[iodo(trimethylsilyl)methylidene]-4-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one
CID 10001478
(4Z)-4-[iodo(trimethylsilyl)methylidene]-3-[(2-methylpropan-2-yl)oxy]hept-6-en-2-one
CID 10318457
(2E,6E)-5-[(2-methylpropan-2-yl)oxy]-6-(trimethylsilylmethylidene)nona-2,8-dien-4-one
CID 10469740
[(4E,7E)-6-oxo-4-(trimethylsilylmethylidene)nona-1,7-dien-5-yl] acetate
CID 11778438

Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one?
The IUPAC name of (2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one (CID 10387408) is (2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one.
What is the SMILES notation for (2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one?
The canonical SMILES for (2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one is C=CC/C(=C(/I)[Si](C)(C)C)C(OC(C)(C)C)C(=O)/C=C/C.
What is the InChIKey of (2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one?
The InChIKey is WYXWLIJEMAKOTH-XBKMVRDJSA-N. The full InChI is InChI=1S/C17H29IO2Si/c1-9-11-13(16(18)21(6,7)8)15(14(19)12-10-2)20-17(3,4)5/h9-10,12,15H,1,11H2,2-8H3/b12-10+,16-13+.
What are the key properties of (2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one?
(2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one has a molecular weight of 420.41 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-6-[iodo(trimethylsilyl)methylidene]-5-[(2-methylpropan-2-yl)oxy]nona-2,8-dien-4-one is sourced from PubChem (CID 10387408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).