2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one

C22H40OSi — CID 101193598

IUPAC2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one
SMILESCC(C)[Si](C#CCCCC1(C)CCCCCC1=O)(C(C)C)C(C)C
InChIInChI=1S/C22H40OSi/c1-18(2)24(19(3)4,20(5)6)17-13-9-12-16-22(7)15-11-8-10-14-21(22)23/h18-20H,8-12,14-16H2,1-7H3
InChIKeyMPCSBPPVYOLWMF-UHFFFAOYSA-N
MW348.65 g/mol
LogP6.92
Rot. Bonds6

About 2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one

2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one (PubChem CID 101193598) has the molecular formula C22H40OSi and a molecular weight of 348.65 g/mol. Its IUPAC name is 2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one
PubChem CID101193598
Molecular FormulaC22H40OSi
Molecular Weight348.65 g/mol
Exact Mass348.28
IUPAC Name2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one
SMILESCC(C)[Si](C#CCCCC1(C)CCCCCC1=O)(C(C)C)C(C)C
InChIInChI=1S/C22H40OSi/c1-18(2)24(19(3)4,20(5)6)17-13-9-12-16-22(7)15-11-8-10-14-21(22)23/h18-20H,8-12,14-16H2,1-7H3
InChIKeyMPCSBPPVYOLWMF-UHFFFAOYSA-N
XLogP6.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.65
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-methylpropyl)-3-(2-trimethylsilylethynyl)cyclohexan-1-one
CID 52921058
4-Methyl-1-trimethylsilyldec-1-yn-3-one
CID 101512279
18,18-Dimethyl-1-trimethylsilylnonadecane-3,15-dione
CID 101809462
(3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one
CID 135000549
(3S)-3-methyl-3-(5-trimethylsilylpent-4-ynyl)cyclopentan-1-one
CID 162401892
(3R,5R)-3-[fluoro-di(propan-2-yl)silyl]spiro[4.6]undecan-11-one
CID 10851665
2-(3-Trimethylsilylprop-2-ynyl)cycloheptan-1-one
CID 11436008
5,5-Bis(2-triethylsilylethynyl)undecan-6-one
CID 86233962
2-Iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one
CID 86243351
5,5,9-Trimethyl-1-trimethylsilyldecan-2-one
CID 56989741
4-Butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one
CID 58388205
4-Propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one
CID 58388224

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one?
The IUPAC name of 2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one (CID 101193598) is 2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one.
What is the SMILES notation for 2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one?
The canonical SMILES for 2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one is CC(C)[Si](C#CCCCC1(C)CCCCCC1=O)(C(C)C)C(C)C.
What is the InChIKey of 2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one?
The InChIKey is MPCSBPPVYOLWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40OSi/c1-18(2)24(19(3)4,20(5)6)17-13-9-12-16-22(7)15-11-8-10-14-21(22)23/h18-20H,8-12,14-16H2,1-7H3.
What are the key properties of 2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one?
2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one has a molecular weight of 348.65 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-tri(propan-2-yl)silylpent-4-ynyl]cycloheptan-1-one is sourced from PubChem (CID 101193598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).