4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one

C14H22OSi — CID 58388150

IUPAC4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one
SMILESCCCC1(C#C[Si](C)(C)C)C=CC(=O)CC1
InChIInChI=1S/C14H22OSi/c1-5-8-14(11-12-16(2,3)4)9-6-13(15)7-10-14/h6,9H,5,7-8,10H2,1-4H3
InChIKeyFTDVUKSUDVXFMT-UHFFFAOYSA-N
MW234.41 g/mol
LogP3.57
Rot. Bonds2

About 4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one

4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one (PubChem CID 58388150) has the molecular formula C14H22OSi and a molecular weight of 234.41 g/mol. Its IUPAC name is 4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one
PubChem CID58388150
Molecular FormulaC14H22OSi
Molecular Weight234.41 g/mol
Exact Mass234.14
IUPAC Name4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one
SMILESCCCC1(C#C[Si](C)(C)C)C=CC(=O)CC1
InChIInChI=1S/C14H22OSi/c1-5-8-14(11-12-16(2,3)4)9-6-13(15)7-10-14/h6,9H,5,7-8,10H2,1-4H3
InChIKeyFTDVUKSUDVXFMT-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 53.57
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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Related Compounds

4-Methyl-4-propyl-2-cyclohexen-1-one
CID 317676
(2E)-1-(2,5,5-trimethylcyclopent-1-en-1-yl)-3-(trimethylsilyl)prop-2-en-1-one
CID 642529
(4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one
CID 10914157
(4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one
CID 11053953
1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one
CID 11064714
2,3,4-Trimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one
CID 11065715
3,4-Dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one
CID 11108154
(4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one
CID 11961874
4-[(E)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one
CID 13444889
4-(5-Trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one
CID 13623081
3-Methyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one
CID 13623082
3-Ethenyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one
CID 13623083

Frequently Asked Questions

What is the IUPAC name of 4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one?
The IUPAC name of 4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one (CID 58388150) is 4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one?
The canonical SMILES for 4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one is CCCC1(C#C[Si](C)(C)C)C=CC(=O)CC1.
What is the InChIKey of 4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one?
The InChIKey is FTDVUKSUDVXFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OSi/c1-5-8-14(11-12-16(2,3)4)9-6-13(15)7-10-14/h6,9H,5,7-8,10H2,1-4H3.
What are the key properties of 4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one?
4-propyl-4-(2-trimethylsilylethynyl)cyclohex-2-en-1-one has a molecular weight of 234.41 g/mol, XLogP of 3.57, 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)cyclohex-2-en-1-one is sourced from PubChem (CID 58388150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).