[1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate

C21H28O2Si — CID 10640932

IUPAC[1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate
SMILESCC(=O)OC(=C=C(C)[Si](C)(C)C)c1ccccc1C#CC(C)(C)C
InChIInChI=1S/C21H28O2Si/c1-16(24(6,7)8)15-20(23-17(2)22)19-12-10-9-11-18(19)13-14-21(3,4)5/h9-12H,1-8H3
InChIKeyQQGFBZMQQFQTFZ-UHFFFAOYSA-N
MW340.54 g/mol
LogP5.41
Rot. Bonds3

About [1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate

[1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate (PubChem CID 10640932) has the molecular formula C21H28O2Si and a molecular weight of 340.54 g/mol. Its IUPAC name is [1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate.

Molecular Properties

Compound Name[1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate
PubChem CID10640932
Molecular FormulaC21H28O2Si
Molecular Weight340.54 g/mol
Exact Mass340.19
IUPAC Name[1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate
SMILESCC(=O)OC(=C=C(C)[Si](C)(C)C)c1ccccc1C#CC(C)(C)C
InChIInChI=1S/C21H28O2Si/c1-16(24(6,7)8)15-20(23-17(2)22)19-12-10-9-11-18(19)13-14-21(3,4)5/h9-12H,1-8H3
InChIKeyQQGFBZMQQFQTFZ-UHFFFAOYSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.54
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate
CID 102032203
1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one
CID 102027612
1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene
CID 169050200
2-acetyloxycarbonylbenzenesulfonic acid
CID 174574667
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene
CID 101179296
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
(2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate
CID 154719080
4-phenylbut-1-en-3-yn-2-yl acetate
CID 15864474
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate
CID 140768626

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate?
The IUPAC name of [1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate (CID 10640932) is [1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate.
What is the SMILES notation for [1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate?
The canonical SMILES for [1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate is CC(=O)OC(=C=C(C)[Si](C)(C)C)c1ccccc1C#CC(C)(C)C.
What is the InChIKey of [1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate?
The InChIKey is QQGFBZMQQFQTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2Si/c1-16(24(6,7)8)15-20(23-17(2)22)19-12-10-9-11-18(19)13-14-21(3,4)5/h9-12H,1-8H3.
What are the key properties of [1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate?
[1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate has a molecular weight of 340.54 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate is sourced from PubChem (CID 10640932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).