(7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one

C20H34O2Si — CID 135049523

IUPAC(7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one
SMILESC=C(C)C(=O)CCC/C=C/C(=C=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O2Si/c1-16(2)15-18(22-23(8,9)20(5,6)7)13-11-10-12-14-19(21)17(3)4/h11,13H,3,10,12,14H2,1-2,4-9H3/b13-11+
InChIKeyQKNRPZDPZRPINC-ACCUITESSA-N
MW334.58 g/mol
LogP6.33
Rot. Bonds8

About (7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one

(7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one (PubChem CID 135049523) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is (7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one.

Molecular Properties

Compound Name(7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one
PubChem CID135049523
Molecular FormulaC20H34O2Si
Molecular Weight334.58 g/mol
Exact Mass334.23
IUPAC Name(7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one
SMILESC=C(C)C(=O)CCC/C=C/C(=C=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O2Si/c1-16(2)15-18(22-23(8,9)20(5,6)7)13-11-10-12-14-19(21)17(3)4/h11,13H,3,10,12,14H2,1-2,4-9H3/b13-11+
InChIKeyQKNRPZDPZRPINC-ACCUITESSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.58
LogP ≤ 56.33
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E,8E,12E)-5,9-dimethyl-2-methylidene-14-tri(propan-2-yl)silyloxypentadeca-4,8,12,14-tetraenal
CID 11575596
(4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one
CID 23726369
tri(propan-2-yl)silyl (E,2Z)-2-(2-oxopropylidene)hexadec-3-enoate
CID 101887384
(7E)-9-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-1,7,9,10-tetraen-3-one
CID 134885224
2-[(4E)-6-[tert-butyl(dimethyl)silyl]oxyhepta-4,6-dienyl]cyclohepta-2,4,6-trien-1-one
CID 135076130
(4E,6E)-7-methyl-8-tri(propan-2-yl)silyloxyocta-4,6-dien-3-one
CID 176436002
1-Cyclopenten-3-one, 1-(1-octenyl)-2-trimethylsilyl-
CID 5374686
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylcyclopent-2-en-1-one
CID 10427154
2-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-one
CID 18414967
2-(2-Trimethylsilylethenyl)cyclohex-2-en-1-one
CID 57267262
1-(3-Acetylbenzene-5-id-1-yl)-5-[[[dimethyl(pentyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]pentan-1-one;yttrium
CID 58297995
(4R)-4-[tert-butyl(dimethyl)silyl]-5,6-di(propan-2-ylidene)cyclohex-2-en-1-one
CID 88429337

Frequently Asked Questions

What is the IUPAC name of (7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one?
The IUPAC name of (7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one (CID 135049523) is (7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one.
What is the SMILES notation for (7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one?
The canonical SMILES for (7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one is C=C(C)C(=O)CCC/C=C/C(=C=C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one?
The InChIKey is QKNRPZDPZRPINC-ACCUITESSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-16(2)15-18(22-23(8,9)20(5,6)7)13-11-10-12-14-19(21)17(3)4/h11,13H,3,10,12,14H2,1-2,4-9H3/b13-11+.
What are the key properties of (7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one?
(7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one has a molecular weight of 334.58 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one is sourced from PubChem (CID 135049523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).