butyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate

C18H32O4Si — CID 12761469

IUPACbutyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate
SMILESCCCCOC(=O)C(C)CC(=O)C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O4Si/c1-8-9-12-21-17(20)15(2)14-16(19)11-10-13-22-23(6,7)18(3,4)5/h15H,8-9,12-14H2,1-7H3
InChIKeyNYEDFRZZKOYLRK-UHFFFAOYSA-N
MW340.54 g/mol
LogP3.95
Rot. Bonds8

About butyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate

butyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate (PubChem CID 12761469) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is butyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate.

Molecular Properties

Compound Namebutyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate
PubChem CID12761469
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Namebutyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate
SMILESCCCCOC(=O)C(C)CC(=O)C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O4Si/c1-8-9-12-21-17(20)15(2)14-16(19)11-10-13-22-23(6,7)18(3,4)5/h15H,8-9,12-14H2,1-7H3
InChIKeyNYEDFRZZKOYLRK-UHFFFAOYSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyldec-5-ynoate
CID 154722513

Frequently Asked Questions

What is the IUPAC name of butyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate?
The IUPAC name of butyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate (CID 12761469) is butyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate.
What is the SMILES notation for butyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate?
The canonical SMILES for butyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate is CCCCOC(=O)C(C)CC(=O)C#CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of butyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate?
The InChIKey is NYEDFRZZKOYLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-8-9-12-21-17(20)15(2)14-16(19)11-10-13-22-23(6,7)18(3,4)5/h15H,8-9,12-14H2,1-7H3.
What are the key properties of butyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate?
butyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate has a molecular weight of 340.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxohept-5-ynoate is sourced from PubChem (CID 12761469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).