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

C18H30O2Si — CID 162786836

IUPAC4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)=CCC1(CO[Si](C)(C)C(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C18H30O2Si/c1-15(2)8-11-18(12-9-16(19)10-13-18)14-20-21(6,7)17(3,4)5/h8-10,12-13H,11,14H2,1-7H3
InChIKeyLUJHWQLNPFZFTF-UHFFFAOYSA-N
MW306.52 g/mol
LogP5.05
Rot. Bonds5

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

4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one (PubChem CID 162786836) has the molecular formula C18H30O2Si and a molecular weight of 306.52 g/mol. Its IUPAC name is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
PubChem CID162786836
Molecular FormulaC18H30O2Si
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)=CCC1(CO[Si](C)(C)C(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C18H30O2Si/c1-15(2)8-11-18(12-9-16(19)10-13-18)14-20-21(6,7)17(3,4)5/h8-10,12-13H,11,14H2,1-7H3
InChIKeyLUJHWQLNPFZFTF-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.05
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-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one (CID 162786836) is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one is CC(C)=CCC1(CO[Si](C)(C)C(C)(C)C)C=CC(=O)C=C1.
What is the InChIKey of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The InChIKey is LUJHWQLNPFZFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2Si/c1-15(2)8-11-18(12-9-16(19)10-13-18)14-20-21(6,7)17(3,4)5/h8-10,12-13H,11,14H2,1-7H3.
What are the key properties of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one has a molecular weight of 306.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 162786836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).