4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one

C14H24OSi — CID 58388224

IUPAC4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one
SMILESCCCC1(C#C[Si](C)(C)C)CCC(=O)CC1
InChIInChI=1S/C14H24OSi/c1-5-8-14(11-12-16(2,3)4)9-6-13(15)7-10-14/h5-10H2,1-4H3
InChIKeyDMNDNXULEFQVKS-UHFFFAOYSA-N
MW236.43 g/mol
LogP3.80
Rot. Bonds2

About 4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one

4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one (PubChem CID 58388224) has the molecular formula C14H24OSi and a molecular weight of 236.43 g/mol. Its IUPAC name is 4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one
PubChem CID58388224
Molecular FormulaC14H24OSi
Molecular Weight236.43 g/mol
Exact Mass236.16
IUPAC Name4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one
SMILESCCCC1(C#C[Si](C)(C)C)CCC(=O)CC1
InChIInChI=1S/C14H24OSi/c1-5-8-14(11-12-16(2,3)4)9-6-13(15)7-10-14/h5-10H2,1-4H3
InChIKeyDMNDNXULEFQVKS-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one?
The IUPAC name of 4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one (CID 58388224) is 4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one.
What is the SMILES notation for 4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one?
The canonical SMILES for 4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one is CCCC1(C#C[Si](C)(C)C)CCC(=O)CC1.
What is the InChIKey of 4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one?
The InChIKey is DMNDNXULEFQVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OSi/c1-5-8-14(11-12-16(2,3)4)9-6-13(15)7-10-14/h5-10H2,1-4H3.
What are the key properties of 4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one?
4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one has a molecular weight of 236.43 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one is sourced from PubChem (CID 58388224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).