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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).