(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one

C24H46O2Si — CID 10023579

IUPAC(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one
SMILESCCCCCCCC[C@@H](/C=C/C(=O)C1CCCCC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O2Si/c1-7-8-9-10-11-15-18-22(26-27(5,6)24(2,3)4)19-20-23(25)21-16-13-12-14-17-21/h19-22H,7-18H2,1-6H3/b20-19+/t22-/m0/s1
InChIKeyBZAWSODYDWZKQB-PANRORFQSA-N
MW394.72 g/mol
LogP7.83
Rot. Bonds12

About (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one

(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one (PubChem CID 10023579) has the molecular formula C24H46O2Si and a molecular weight of 394.72 g/mol. Its IUPAC name is (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one.

Molecular Properties

Compound Name(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one
PubChem CID10023579
Molecular FormulaC24H46O2Si
Molecular Weight394.72 g/mol
Exact Mass394.33
IUPAC Name(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one
SMILESCCCCCCCC[C@@H](/C=C/C(=O)C1CCCCC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O2Si/c1-7-8-9-10-11-15-18-22(26-27(5,6)24(2,3)4)19-20-23(25)21-16-13-12-14-17-21/h19-22H,7-18H2,1-6H3/b20-19+/t22-/m0/s1
InChIKeyBZAWSODYDWZKQB-PANRORFQSA-N
XLogP7.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.72
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 138976506
Prosta-10,13-dien-1-oic acid, 9-oxo-15-[(trimethylsilyl)oxy]-, trimethylsilyl ester, (13E,15S)-
CID 5352363
PGA1, methyl ester, trimethylsilyl ether
CID 91743543
6-[3-[Tert-butyl(dimethyl)silyl]oxypropyl]cyclohex-2-en-1-one
CID 10923561
(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 12052560
(1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one
CID 13186568
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohex-2-en-1-one
CID 17752397
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
1-[Tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-2-en-4-one
CID 102422283

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one?
The IUPAC name of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one (CID 10023579) is (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one.
What is the SMILES notation for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one?
The canonical SMILES for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one is CCCCCCCC[C@@H](/C=C/C(=O)C1CCCCC1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one?
The InChIKey is BZAWSODYDWZKQB-PANRORFQSA-N. The full InChI is InChI=1S/C24H46O2Si/c1-7-8-9-10-11-15-18-22(26-27(5,6)24(2,3)4)19-20-23(25)21-16-13-12-14-17-21/h19-22H,7-18H2,1-6H3/b20-19+/t22-/m0/s1.
What are the key properties of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one?
(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one has a molecular weight of 394.72 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one is sourced from PubChem (CID 10023579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).