2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one

C25H46O3Si — CID 5469502

IUPAC2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one
SMILESCC(C)[Si](OCC/C=C/C1CCC(=O)C1C(O)C1CCCCC1)(C(C)C)C(C)C
InChIInChI=1S/C25H46O3Si/c1-18(2)29(19(3)4,20(5)6)28-17-11-10-12-21-15-16-23(26)24(21)25(27)22-13-8-7-9-14-22/h10,12,18-22,24-25,27H,7-9,11,13-17H2,1-6H3/b12-10+
InChIKeyAIFDEPAJGQREQC-ZRDIBKRKSA-N
MW422.73 g/mol
LogP6.66
Rot. Bonds10

About 2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one

2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one (PubChem CID 5469502) has the molecular formula C25H46O3Si and a molecular weight of 422.73 g/mol. Its IUPAC name is 2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one
PubChem CID5469502
Molecular FormulaC25H46O3Si
Molecular Weight422.73 g/mol
Exact Mass422.32
IUPAC Name2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one
SMILESCC(C)[Si](OCC/C=C/C1CCC(=O)C1C(O)C1CCCCC1)(C(C)C)C(C)C
InChIInChI=1S/C25H46O3Si/c1-18(2)29(19(3)4,20(5)6)28-17-11-10-12-21-15-16-23(26)24(21)25(27)22-13-8-7-9-14-22/h10,12,18-22,24-25,27H,7-9,11,13-17H2,1-6H3/b12-10+
InChIKeyAIFDEPAJGQREQC-ZRDIBKRKSA-N
XLogP6.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 56.66
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate
CID 10993625
(5R,6R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one
CID 11645038
(5R,6R,9R,10R)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 25022823
cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one
CID 25112424
(3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one
CID 25112425
2-[(E,2R,3R)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 44516075
(5S,6S,9S,10S)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 44516379
cis-(2S,3S)-2-[(1S,2R)-1-hydroxy-2-propan-2-ylpent-4-enyl]-3-(3-trimethylsilylprop-1-en-2-yl)cyclopentan-1-one
CID 102523294
(2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 134870748
7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 134917134
2-[(E,2S,3S)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 135019354
(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one
CID 135019696

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one?
The IUPAC name of 2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one (CID 5469502) is 2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one.
What is the SMILES notation for 2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one?
The canonical SMILES for 2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one is CC(C)[Si](OCC/C=C/C1CCC(=O)C1C(O)C1CCCCC1)(C(C)C)C(C)C.
What is the InChIKey of 2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one?
The InChIKey is AIFDEPAJGQREQC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H46O3Si/c1-18(2)29(19(3)4,20(5)6)28-17-11-10-12-21-15-16-23(26)24(21)25(27)22-13-8-7-9-14-22/h10,12,18-22,24-25,27H,7-9,11,13-17H2,1-6H3/b12-10+.
What are the key properties of 2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one?
2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one has a molecular weight of 422.73 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 5469502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).