4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C23H40O2Si — CID 13241020

IUPAC4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCC(C)(C)[Si](C)(C)OC(/C=C/C1CCC2C(=O)CCC12)C1CCCCC1
InChIInChI=1S/C23H40O2Si/c1-23(2,3)26(4,5)25-22(18-9-7-6-8-10-18)16-12-17-11-13-20-19(17)14-15-21(20)24/h12,16-20,22H,6-11,13-15H2,1-5H3/b16-12+
InChIKeyAVZFPOGLYLUAIQ-FOWTUZBSSA-N
MW376.66 g/mol
LogP6.52
Rot. Bonds5

About 4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 13241020) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is 4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID13241020
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Name4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCC(C)(C)[Si](C)(C)OC(/C=C/C1CCC2C(=O)CCC12)C1CCCCC1
InChIInChI=1S/C23H40O2Si/c1-23(2,3)26(4,5)25-22(18-9-7-6-8-10-18)16-12-17-11-13-20-19(17)14-15-21(20)24/h12,16-20,22H,6-11,13-15H2,1-5H3/b16-12+
InChIKeyAVZFPOGLYLUAIQ-FOWTUZBSSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of 4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 13241020) is 4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for 4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for 4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is CC(C)(C)[Si](C)(C)OC(/C=C/C1CCC2C(=O)CCC12)C1CCCCC1.
What is the InChIKey of 4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is AVZFPOGLYLUAIQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H40O2Si/c1-23(2,3)26(4,5)25-22(18-9-7-6-8-10-18)16-12-17-11-13-20-19(17)14-15-21(20)24/h12,16-20,22H,6-11,13-15H2,1-5H3/b16-12+.
What are the key properties of 4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 376.66 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 13241020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).