7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one

C25H32O4Si — CID 24795140

IUPAC7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one
SMILESCOC(CC(=O)C#CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC
InChIInChI=1S/C25H32O4Si/c1-25(2,3)30(22-15-8-6-9-16-22,23-17-10-7-11-18-23)29-19-13-12-14-21(26)20-24(27-4)28-5/h6-11,15-18,24H,13,19-20H2,1-5H3
InChIKeyNPLPVBXXBMUCLJ-UHFFFAOYSA-N
MW424.61 g/mol
LogP3.53
Rot. Bonds9

About 7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one

7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one (PubChem CID 24795140) has the molecular formula C25H32O4Si and a molecular weight of 424.61 g/mol. Its IUPAC name is 7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one.

Molecular Properties

Compound Name7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one
PubChem CID24795140
Molecular FormulaC25H32O4Si
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Name7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one
SMILESCOC(CC(=O)C#CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC
InChIInChI=1S/C25H32O4Si/c1-25(2,3)30(22-15-8-6-9-16-22,23-17-10-7-11-18-23)29-19-13-12-14-21(26)20-24(27-4)28-5/h6-11,15-18,24H,13,19-20H2,1-5H3
InChIKeyNPLPVBXXBMUCLJ-UHFFFAOYSA-N
XLogP3.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.53
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynoate
CID 10926656
6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one
CID 10644927
(3R)-7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-ol
CID 24795141
tert-butyl-(3,3-dimethoxypropoxy)-diphenylsilane
CID 11142897
tert-butyl-hex-3-ynoxy-diphenylsilane
CID 10860665
7-[tert-butyl(diphenyl)silyl]oxyhept-4-yn-1-ol
CID 132916775
tert-butyl-[5-[methyl(diphenyl)silyl]oxypent-3-ynoxy]-diphenylsilane
CID 11082053
tert-butyl-but-3-ynoxy-diphenylsilane;but-3-yn-1-ol
CID 160529353
tert-butyl-[4-(3-methyloxiran-2-yl)but-3-ynoxy]-diphenylsilane
CID 73192940
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoic acid
CID 67253789

Frequently Asked Questions

What is the IUPAC name of 7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one?
The IUPAC name of 7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one (CID 24795140) is 7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one.
What is the SMILES notation for 7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one?
The canonical SMILES for 7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one is COC(CC(=O)C#CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC.
What is the InChIKey of 7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one?
The InChIKey is NPLPVBXXBMUCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4Si/c1-25(2,3)30(22-15-8-6-9-16-22,23-17-10-7-11-18-23)29-19-13-12-14-21(26)20-24(27-4)28-5/h6-11,15-18,24H,13,19-20H2,1-5H3.
What are the key properties of 7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one?
7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one has a molecular weight of 424.61 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one is sourced from PubChem (CID 24795140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).