(4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one

C27H56O3Si — CID 11612245

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one
SMILESCCCCCCCCCCCCCCCC[C@@](C)(CC(C)=O)OO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O3Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(6,24-25(2)28)29-30-31(7,8)26(3,4)5/h9-24H2,1-8H3/t27-/m0/s1
InChIKeyCNIFGHRMPGPLJO-MHZLTWQESA-N
MW456.83 g/mol
LogP9.55
Rot. Bonds20

About (4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one

(4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one (PubChem CID 11612245) has the molecular formula C27H56O3Si and a molecular weight of 456.83 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one
PubChem CID11612245
Molecular FormulaC27H56O3Si
Molecular Weight456.83 g/mol
Exact Mass456.40
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one
SMILESCCCCCCCCCCCCCCCC[C@@](C)(CC(C)=O)OO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O3Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(6,24-25(2)28)29-30-31(7,8)26(3,4)5/h9-24H2,1-8H3/t27-/m0/s1
InChIKeyCNIFGHRMPGPLJO-MHZLTWQESA-N
XLogP9.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.83
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one (CID 11612245) is (4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one is CCCCCCCCCCCCCCCC[C@@](C)(CC(C)=O)OO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one?
The InChIKey is CNIFGHRMPGPLJO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H56O3Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(6,24-25(2)28)29-30-31(7,8)26(3,4)5/h9-24H2,1-8H3/t27-/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one?
(4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one has a molecular weight of 456.83 g/mol, XLogP of 9.55, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-one is sourced from PubChem (CID 11612245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).