2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile

C20H27NO2Si — CID 162405780

IUPAC2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile
SMILESCOc1ccc(C(=O)C(C#N)C(C)(C)CCC#C[Si](C)(C)C)cc1
InChIInChI=1S/C20H27NO2Si/c1-20(2,13-7-8-14-24(4,5)6)18(15-21)19(22)16-9-11-17(23-3)12-10-16/h9-12,18H,7,13H2,1-6H3
InChIKeyJJLMMHGGMMNNEA-UHFFFAOYSA-N
MW341.53 g/mol
LogP4.70
Rot. Bonds6

About 2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile

2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile (PubChem CID 162405780) has the molecular formula C20H27NO2Si and a molecular weight of 341.53 g/mol. Its IUPAC name is 2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile.

Molecular Properties

Compound Name2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile
PubChem CID162405780
Molecular FormulaC20H27NO2Si
Molecular Weight341.53 g/mol
Exact Mass341.18
IUPAC Name2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile
SMILESCOc1ccc(C(=O)C(C#N)C(C)(C)CCC#C[Si](C)(C)C)cc1
InChIInChI=1S/C20H27NO2Si/c1-20(2,13-7-8-14-24(4,5)6)18(15-21)19(22)16-9-11-17(23-3)12-10-16/h9-12,18H,7,13H2,1-6H3
InChIKeyJJLMMHGGMMNNEA-UHFFFAOYSA-N
XLogP4.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile?
The IUPAC name of 2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile (CID 162405780) is 2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile.
What is the SMILES notation for 2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile?
The canonical SMILES for 2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile is COc1ccc(C(=O)C(C#N)C(C)(C)CCC#C[Si](C)(C)C)cc1.
What is the InChIKey of 2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile?
The InChIKey is JJLMMHGGMMNNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2Si/c1-20(2,13-7-8-14-24(4,5)6)18(15-21)19(22)16-9-11-17(23-3)12-10-16/h9-12,18H,7,13H2,1-6H3.
What are the key properties of 2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile?
2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile has a molecular weight of 341.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile is sourced from PubChem (CID 162405780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).