1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one

C13H24O3Si — CID 102279812

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one
SMILESCC(C)(C)[Si](C)(C)OCC#CC(=O)CCCO
InChIInChI=1S/C13H24O3Si/c1-13(2,3)17(4,5)16-11-7-9-12(15)8-6-10-14/h14H,6,8,10-11H2,1-5H3
InChIKeyQWHMVAKOHAKYDS-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.35
Rot. Bonds5

About 1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one

1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one (PubChem CID 102279812) has the molecular formula C13H24O3Si and a molecular weight of 256.42 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one
PubChem CID102279812
Molecular FormulaC13H24O3Si
Molecular Weight256.42 g/mol
Exact Mass256.15
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one
SMILESCC(C)(C)[Si](C)(C)OCC#CC(=O)CCCO
InChIInChI=1S/C13H24O3Si/c1-13(2,3)17(4,5)16-11-7-9-12(15)8-6-10-14/h14H,6,8,10-11H2,1-5H3
InChIKeyQWHMVAKOHAKYDS-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-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-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one (CID 102279812) is 1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one is CC(C)(C)[Si](C)(C)OCC#CC(=O)CCCO.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one?
The InChIKey is QWHMVAKOHAKYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3Si/c1-13(2,3)17(4,5)16-11-7-9-12(15)8-6-10-14/h14H,6,8,10-11H2,1-5H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one?
1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one has a molecular weight of 256.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-2-yn-4-one is sourced from PubChem (CID 102279812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).