2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one

C18H30O2Si — CID 19809769

IUPAC2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one
SMILESC=CC(C)/C=C(\O[Si](C)(C)C)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C18H30O2Si/c1-9-13(2)12-16(20-21(6,7)8)17-14(3)15(19)10-11-18(17,4)5/h9,12-13H,1,10-11H2,2-8H3/b16-12-
InChIKeyOVQCNNGFUHBILB-VBKFSLOCSA-N
MW306.52 g/mol
LogP5.25
Rot. Bonds5

About 2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one

2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one (PubChem CID 19809769) has the molecular formula C18H30O2Si and a molecular weight of 306.52 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one
PubChem CID19809769
Molecular FormulaC18H30O2Si
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Name2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one
SMILESC=CC(C)/C=C(\O[Si](C)(C)C)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C18H30O2Si/c1-9-13(2)12-16(20-21(6,7)8)17-14(3)15(19)10-11-18(17,4)5/h9,12-13H,1,10-11H2,2-8H3/b16-12-
InChIKeyOVQCNNGFUHBILB-VBKFSLOCSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 134940859
(1E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)trideca-1,6-dien-5-one
CID 101599884
(2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one
CID 15392183
2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one
CID 19809772
1-(3-Oxo-2,6,6-trimethyl-1-cyclohexen-1-yl)-3-methyl-3-trimethylsiloxy-1,4-pentadiene
CID 53947235
2,4,4-Trimethyl-3-(3-methyl-1-trimethylsilyloxypenta-1,4-dienyl)cyclohex-2-en-1-one
CID 54171959
(2S)-2-[(1E,3E,5S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one
CID 59870934
(2S)-2-[(5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one
CID 91235240
(2S)-2-[(5S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one
CID 91353660
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)-4-trimethylsilyloxybut-3-en-2-one
CID 143492826
4-[3-[Tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one
CID 11045069
3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 14730424

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one?
The IUPAC name of 2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one (CID 19809769) is 2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one?
The canonical SMILES for 2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one is C=CC(C)/C=C(\O[Si](C)(C)C)C1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one?
The InChIKey is OVQCNNGFUHBILB-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H30O2Si/c1-9-13(2)12-16(20-21(6,7)8)17-14(3)15(19)10-11-18(17,4)5/h9,12-13H,1,10-11H2,2-8H3/b16-12-.
What are the key properties of 2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one?
2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one has a molecular weight of 306.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-[(1Z)-3-methyl-1-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 19809769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).