(E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one

C17H32O3Si — CID 101268207

IUPAC(E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)OCC/C=C/C(=O)C1(O)CCCCC1
InChIInChI=1S/C17H32O3Si/c1-16(2,3)21(4,5)20-14-10-7-11-15(18)17(19)12-8-6-9-13-17/h7,11,19H,6,8-10,12-14H2,1-5H3/b11-7+
InChIKeyLCCCWVJEEXDKFE-YRNVUSSQSA-N
MW312.53 g/mol
LogP4.22
Rot. Bonds6

About (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one

(E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one (PubChem CID 101268207) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one
PubChem CID101268207
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)OCC/C=C/C(=O)C1(O)CCCCC1
InChIInChI=1S/C17H32O3Si/c1-16(2,3)21(4,5)20-14-10-7-11-15(18)17(19)12-8-6-9-13-17/h7,11,19H,6,8-10,12-14H2,1-5H3/b11-7+
InChIKeyLCCCWVJEEXDKFE-YRNVUSSQSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one?
The IUPAC name of (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one (CID 101268207) is (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one.
What is the SMILES notation for (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one?
The canonical SMILES for (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one is CC(C)(C)[Si](C)(C)OCC/C=C/C(=O)C1(O)CCCCC1.
What is the InChIKey of (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one?
The InChIKey is LCCCWVJEEXDKFE-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-16(2,3)21(4,5)20-14-10-7-11-15(18)17(19)12-8-6-9-13-17/h7,11,19H,6,8-10,12-14H2,1-5H3/b11-7+.
What are the key properties of (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one?
(E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one has a molecular weight of 312.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1-hydroxycyclohexyl)pent-2-en-1-one is sourced from PubChem (CID 101268207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).