1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one

C19H34O2Si — CID 102158237

IUPAC1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)CC1CCCC(O[Si](C)(C)C(C)(C)C)=C1C
InChIInChI=1S/C19H34O2Si/c1-14(2)12-17(20)13-16-10-9-11-18(15(16)3)21-22(7,8)19(4,5)6/h12,16H,9-11,13H2,1-8H3
InChIKeyOKKSCJDNECEUQZ-UHFFFAOYSA-N
MW322.56 g/mol
LogP6.01
Rot. Bonds5

About 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one

1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one (PubChem CID 102158237) has the molecular formula C19H34O2Si and a molecular weight of 322.56 g/mol. Its IUPAC name is 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one
PubChem CID102158237
Molecular FormulaC19H34O2Si
Molecular Weight322.56 g/mol
Exact Mass322.23
IUPAC Name1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)CC1CCCC(O[Si](C)(C)C(C)(C)C)=C1C
InChIInChI=1S/C19H34O2Si/c1-14(2)12-17(20)13-16-10-9-11-18(15(16)3)21-22(7,8)19(4,5)6/h12,16H,9-11,13H2,1-8H3
InChIKeyOKKSCJDNECEUQZ-UHFFFAOYSA-N
XLogP6.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.56
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one?
The IUPAC name of 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one (CID 102158237) is 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one?
The canonical SMILES for 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one is CC(C)=CC(=O)CC1CCCC(O[Si](C)(C)C(C)(C)C)=C1C.
What is the InChIKey of 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one?
The InChIKey is OKKSCJDNECEUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-14(2)12-17(20)13-16-10-9-11-18(15(16)3)21-22(7,8)19(4,5)6/h12,16H,9-11,13H2,1-8H3.
What are the key properties of 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one?
1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one has a molecular weight of 322.56 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]-4-methylpent-3-en-2-one is sourced from PubChem (CID 102158237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).