5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal

C18H32O2Si — CID 54323433

IUPAC5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CCCC[C@@H]1C=CC=CC=O
InChIInChI=1S/C18H32O2Si/c1-18(2,3)21(4,5)20-15-17-13-9-8-12-16(17)11-7-6-10-14-19/h6-7,10-11,14,16-17H,8-9,12-13,15H2,1-5H3/t16-,17-/m0/s1
InChIKeySTGAKPBYVSXMIN-IRXDYDNUSA-N
MW308.54 g/mol
LogP5.13
Rot. Bonds6

About 5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal

5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal (PubChem CID 54323433) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is 5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal.

Molecular Properties

Compound Name5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal
PubChem CID54323433
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CCCC[C@@H]1C=CC=CC=O
InChIInChI=1S/C18H32O2Si/c1-18(2,3)21(4,5)20-15-17-13-9-8-12-16(17)11-7-6-10-14-19/h6-7,10-11,14,16-17H,8-9,12-13,15H2,1-5H3/t16-,17-/m0/s1
InChIKeySTGAKPBYVSXMIN-IRXDYDNUSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal?
The IUPAC name of 5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal (CID 54323433) is 5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal.
What is the SMILES notation for 5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal?
The canonical SMILES for 5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal is CC(C)(C)[Si](C)(C)OC[C@@H]1CCCC[C@@H]1C=CC=CC=O.
What is the InChIKey of 5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal?
The InChIKey is STGAKPBYVSXMIN-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-18(2,3)21(4,5)20-15-17-13-9-8-12-16(17)11-7-6-10-14-19/h6-7,10-11,14,16-17H,8-9,12-13,15H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of 5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal?
5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal has a molecular weight of 308.54 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienal is sourced from PubChem (CID 54323433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).