4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one

C19H32O2Si — CID 162786790

IUPAC4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)=CCC1(CCO[Si](C)(C)C(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C19H32O2Si/c1-16(2)8-11-19(12-9-17(20)10-13-19)14-15-21-22(6,7)18(3,4)5/h8-10,12-13H,11,14-15H2,1-7H3
InChIKeyOTJUREZTEWDJBN-UHFFFAOYSA-N
MW320.55 g/mol
LogP5.44
Rot. Bonds6

About 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one

4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one (PubChem CID 162786790) has the molecular formula C19H32O2Si and a molecular weight of 320.55 g/mol. Its IUPAC name is 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
PubChem CID162786790
Molecular FormulaC19H32O2Si
Molecular Weight320.55 g/mol
Exact Mass320.22
IUPAC Name4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)=CCC1(CCO[Si](C)(C)C(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C19H32O2Si/c1-16(2)8-11-19(12-9-17(20)10-13-19)14-15-21-22(6,7)18(3,4)5/h8-10,12-13H,11,14-15H2,1-7H3
InChIKeyOTJUREZTEWDJBN-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one (CID 162786790) is 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one is CC(C)=CCC1(CCO[Si](C)(C)C(C)(C)C)C=CC(=O)C=C1.
What is the InChIKey of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The InChIKey is OTJUREZTEWDJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2Si/c1-16(2)8-11-19(12-9-17(20)10-13-19)14-15-21-22(6,7)18(3,4)5/h8-10,12-13H,11,14-15H2,1-7H3.
What are the key properties of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one has a molecular weight of 320.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 162786790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).