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

C20H34O2Si — CID 162786763

IUPAC4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)=CCC1(CCCO[Si](C)(C)C(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C20H34O2Si/c1-17(2)9-13-20(14-10-18(21)11-15-20)12-8-16-22-23(6,7)19(3,4)5/h9-11,14-15H,8,12-13,16H2,1-7H3
InChIKeyDEQHVDAJAKZDGV-UHFFFAOYSA-N
MW334.58 g/mol
LogP5.83
Rot. Bonds7

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

4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one (PubChem CID 162786763) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
PubChem CID162786763
Molecular FormulaC20H34O2Si
Molecular Weight334.58 g/mol
Exact Mass334.23
IUPAC Name4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)=CCC1(CCCO[Si](C)(C)C(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C20H34O2Si/c1-17(2)9-13-20(14-10-18(21)11-15-20)12-8-16-22-23(6,7)19(3,4)5/h9-11,14-15H,8,12-13,16H2,1-7H3
InChIKeyDEQHVDAJAKZDGV-UHFFFAOYSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.58
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one (CID 162786763) is 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one is CC(C)=CCC1(CCCO[Si](C)(C)C(C)(C)C)C=CC(=O)C=C1.
What is the InChIKey of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The InChIKey is DEQHVDAJAKZDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-17(2)9-13-20(14-10-18(21)11-15-20)12-8-16-22-23(6,7)19(3,4)5/h9-11,14-15H,8,12-13,16H2,1-7H3.
What are the key properties of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one has a molecular weight of 334.58 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 162786763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).