2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one

C20H30O2Si — CID 135076130

IUPAC2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one
SMILESC=C(/C=C/CCCc1cccccc1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30O2Si/c1-17(22-23(5,6)20(2,3)4)13-9-7-10-14-18-15-11-8-12-16-19(18)21/h8-9,11-13,15-16H,1,7,10,14H2,2-6H3/b13-9+
InChIKeyOOLWBOQZAZZDFS-UKTHLTGXSA-N
MW330.54 g/mol
LogP5.46
Rot. Bonds7

About 2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one

2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 135076130) has the molecular formula C20H30O2Si and a molecular weight of 330.54 g/mol. Its IUPAC name is 2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one
PubChem CID135076130
Molecular FormulaC20H30O2Si
Molecular Weight330.54 g/mol
Exact Mass330.20
IUPAC Name2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one
SMILESC=C(/C=C/CCCc1cccccc1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30O2Si/c1-17(22-23(5,6)20(2,3)4)13-9-7-10-14-18-15-11-8-12-16-19(18)21/h8-9,11-13,15-16H,1,7,10,14H2,2-6H3/b13-9+
InChIKeyOOLWBOQZAZZDFS-UKTHLTGXSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one with MolForge

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Related Compounds

3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-one
CID 14175466
(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
1-Cyclopenten-3-one, 1-(1-octenyl)-2-trimethylsilyl-
CID 5374686
2-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-one
CID 18414967
2-(2-Trimethylsilylethenyl)cyclohex-2-en-1-one
CID 57267262
(4R)-4-[tert-butyl(dimethyl)silyl]-5,6-di(propan-2-ylidene)cyclohex-2-en-1-one
CID 88429337
11-[Tert-butyl(dimethyl)silyl]oxytrideca-7,9-dien-6-one
CID 173373978
2-[(4Z)-5-triethylsilyloxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one
CID 10830305
(3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one
CID 11809458
2-[5-(Trimethylsilyl)pent-4-yn-1-yl]cyclohepta-2,4,6-trien-1-one
CID 13776505
3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclohex-2-en-1-one
CID 101562410

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one (CID 135076130) is 2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one is C=C(/C=C/CCCc1cccccc1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is OOLWBOQZAZZDFS-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H30O2Si/c1-17(22-23(5,6)20(2,3)4)13-9-7-10-14-18-15-11-8-12-16-19(18)21/h8-9,11-13,15-16H,1,7,10,14H2,2-6H3/b13-9+.
What are the key properties of 2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one?
2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 330.54 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 2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 135076130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).