(4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one

C21H38O2Si — CID 23726369

IUPAC(4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one
SMILESC=C(/C=C(\C)[C@H](CC)O[Si](CC)(CC)CC)C[C@H](C)C(=O)C(=C)C
InChIInChI=1S/C21H38O2Si/c1-10-20(23-24(11-2,12-3)13-4)18(8)14-17(7)15-19(9)21(22)16(5)6/h14,19-20H,5,7,10-13,15H2,1-4,6,8-9H3/b18-14+/t19-,20-/m0/s1
InChIKeyJXFBSNQLDYYXMI-CWJMTQFSSA-N
MW350.62 g/mol
LogP6.46
Rot. Bonds12

About (4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one

(4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one (PubChem CID 23726369) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one.

Molecular Properties

Compound Name(4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one
PubChem CID23726369
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one
SMILESC=C(/C=C(\C)[C@H](CC)O[Si](CC)(CC)CC)C[C@H](C)C(=O)C(=C)C
InChIInChI=1S/C21H38O2Si/c1-10-20(23-24(11-2,12-3)13-4)18(8)14-17(7)15-19(9)21(22)16(5)6/h14,19-20H,5,7,10-13,15H2,1-4,6,8-9H3/b18-14+/t19-,20-/m0/s1
InChIKeyJXFBSNQLDYYXMI-CWJMTQFSSA-N
XLogP6.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 138963805
(5R,6R)-6-acetyl-6-[(3E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dienyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 11418629
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one
CID 11472059
(3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one
CID 134852710
(5R,6S,7E,9E)-5,7,9-trimethyl-6-triethylsilyloxyundeca-7,9-dien-4-one
CID 134865994
(7E)-9-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-1,7,9,10-tetraen-3-one
CID 134885224
(7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one
CID 135049523
(6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one
CID 139641800
(4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one
CID 140749976
(6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one
CID 140765680
(6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one
CID 140765681
(6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one
CID 140765696

Frequently Asked Questions

What is the IUPAC name of (4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one?
The IUPAC name of (4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one (CID 23726369) is (4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one.
What is the SMILES notation for (4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one?
The canonical SMILES for (4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one is C=C(/C=C(\C)[C@H](CC)O[Si](CC)(CC)CC)C[C@H](C)C(=O)C(=C)C.
What is the InChIKey of (4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one?
The InChIKey is JXFBSNQLDYYXMI-CWJMTQFSSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-10-20(23-24(11-2,12-3)13-4)18(8)14-17(7)15-19(9)21(22)16(5)6/h14,19-20H,5,7,10-13,15H2,1-4,6,8-9H3/b18-14+/t19-,20-/m0/s1.
What are the key properties of (4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one?
(4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one has a molecular weight of 350.62 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one is sourced from PubChem (CID 23726369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).