4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one

C18H32O2Si — CID 11045069

IUPAC4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one
SMILESC=CC1=CC(=O)CCC1(C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O2Si/c1-8-15-14-16(19)10-12-18(15,5)11-9-13-20-21(6,7)17(2,3)4/h8,14H,1,9-13H2,2-7H3
InChIKeyIVSHCRMWDFCUDH-UHFFFAOYSA-N
MW308.54 g/mol
LogP5.27
Rot. Bonds6

About 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one

4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one (PubChem CID 11045069) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one
PubChem CID11045069
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one
SMILESC=CC1=CC(=O)CCC1(C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O2Si/c1-8-15-14-16(19)10-12-18(15,5)11-9-13-20-21(6,7)17(2,3)4/h8,14H,1,9-13H2,2-7H3
InChIKeyIVSHCRMWDFCUDH-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one?
The IUPAC name of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one (CID 11045069) is 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one?
The canonical SMILES for 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one is C=CC1=CC(=O)CCC1(C)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one?
The InChIKey is IVSHCRMWDFCUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-8-15-14-16(19)10-12-18(15,5)11-9-13-20-21(6,7)17(2,3)4/h8,14H,1,9-13H2,2-7H3.
What are the key properties of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one?
4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one has a molecular weight of 308.54 g/mol, XLogP of 5.27, 6 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]-3-ethenyl-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 11045069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).