(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal

C13H28O2Si — CID 10879364

IUPAC(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal
SMILESCCC[C@H](O[Si](C)(C)C(C)(C)C)C(C)C=O
InChIInChI=1S/C13H28O2Si/c1-8-9-12(11(2)10-14)15-16(6,7)13(3,4)5/h10-12H,8-9H2,1-7H3/t11?,12-/m0/s1
InChIKeyLMVWOOMBKLHANK-KIYNQFGBSA-N
MW244.45 g/mol
LogP4.01
Rot. Bonds6

About (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal

(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal (PubChem CID 10879364) has the molecular formula C13H28O2Si and a molecular weight of 244.45 g/mol. Its IUPAC name is (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal.

Molecular Properties

Compound Name(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal
PubChem CID10879364
Molecular FormulaC13H28O2Si
Molecular Weight244.45 g/mol
Exact Mass244.19
IUPAC Name(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal
SMILESCCC[C@H](O[Si](C)(C)C(C)(C)C)C(C)C=O
InChIInChI=1S/C13H28O2Si/c1-8-9-12(11(2)10-14)15-16(6,7)13(3,4)5/h10-12H,8-9H2,1-7H3/t11?,12-/m0/s1
InChIKeyLMVWOOMBKLHANK-KIYNQFGBSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal?
The IUPAC name of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal (CID 10879364) is (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal.
What is the SMILES notation for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal?
The canonical SMILES for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal is CCC[C@H](O[Si](C)(C)C(C)(C)C)C(C)C=O.
What is the InChIKey of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal?
The InChIKey is LMVWOOMBKLHANK-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H28O2Si/c1-8-9-12(11(2)10-14)15-16(6,7)13(3,4)5/h10-12H,8-9H2,1-7H3/t11?,12-/m0/s1.
What are the key properties of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal?
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal has a molecular weight of 244.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanal is sourced from PubChem (CID 10879364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).