(2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal

C17H36O3Si — CID 134974022

IUPAC(2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal
SMILESCC(C)[Si](OO[C@H](C=O)[C@@H](C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C17H36O3Si/c1-12(2)21(13(3)4,14(5)6)20-19-16(11-18)15(7)17(8,9)10/h11-16H,1-10H3/t15-,16-/m1/s1
InChIKeyYMKJNMJRBHQWRO-HZPDHXFCSA-N
MW316.56 g/mol
LogP5.36
Rot. Bonds8

About (2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal

(2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal (PubChem CID 134974022) has the molecular formula C17H36O3Si and a molecular weight of 316.56 g/mol. Its IUPAC name is (2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal.

Molecular Properties

Compound Name(2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal
PubChem CID134974022
Molecular FormulaC17H36O3Si
Molecular Weight316.56 g/mol
Exact Mass316.24
IUPAC Name(2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal
SMILESCC(C)[Si](OO[C@H](C=O)[C@@H](C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C17H36O3Si/c1-12(2)21(13(3)4,14(5)6)20-19-16(11-18)15(7)17(8,9)10/h11-16H,1-10H3/t15-,16-/m1/s1
InChIKeyYMKJNMJRBHQWRO-HZPDHXFCSA-N
XLogP5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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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Related Compounds

(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanal
CID 11737026
(2S)-2-tri(propan-2-yl)silyloxypropanal
CID 11075239
4,4-dimethyl-3-trimethylsilyloxy-2-tri(propan-2-yl)silylperoxypentan-1-ol
CID 101410812
(2R)-2-ethoxy-3-methylbutanal
CID 124526091
3-methyl-2-(2-oxoethoxy)butanal
CID 88894798
chloromethane;2-methylpropanal
CID 145351273
(2S)-2-methyl-2-[(E,2S)-4-tri(propan-2-yl)silyloxybut-3-en-2-yl]hexanal
CID 101267950
3-tri(propan-2-yl)silyloxybutanal
CID 46210548
(3-amino-4,4-dimethyl-1-oxopentan-2-yl) carbamate
CID 175468594
(2R)-2-[tri(propan-2-yl)silyloxymethyl]pentanal
CID 101236071
2,3,4,4-tetramethyl-1-[(2-methylpropan-2-yl)oxy]pentane
CID 149345110
(2R,3S)-2-methoxy-3-methylpentanal
CID 124636649

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal?
The IUPAC name of (2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal (CID 134974022) is (2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal.
What is the SMILES notation for (2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal?
The canonical SMILES for (2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal is CC(C)[Si](OO[C@H](C=O)[C@@H](C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal?
The InChIKey is YMKJNMJRBHQWRO-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H36O3Si/c1-12(2)21(13(3)4,14(5)6)20-19-16(11-18)15(7)17(8,9)10/h11-16H,1-10H3/t15-,16-/m1/s1.
What are the key properties of (2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal?
(2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal has a molecular weight of 316.56 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3,4,4-trimethyl-2-tri(propan-2-yl)silylperoxypentanal is sourced from PubChem (CID 134974022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).