(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal

C13H26O3Si — CID 135029956

IUPAC(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal
SMILESC=CCO[C@@H](CC=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si/c1-7-10-15-12(8-9-14)11-16-17(5,6)13(2,3)4/h7,9,12H,1,8,10-11H2,2-6H3/t12-/m0/s1
InChIKeyLCNPXXWIFGRHRI-LBPRGKRZSA-N
MW258.43 g/mol
LogP3.17
Rot. Bonds8

About (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal

(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal (PubChem CID 135029956) has the molecular formula C13H26O3Si and a molecular weight of 258.43 g/mol. Its IUPAC name is (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal.

Molecular Properties

Compound Name(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal
PubChem CID135029956
Molecular FormulaC13H26O3Si
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal
SMILESC=CCO[C@@H](CC=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si/c1-7-10-15-12(8-9-14)11-16-17(5,6)13(2,3)4/h7,9,12H,1,8,10-11H2,2-6H3/t12-/m0/s1
InChIKeyLCNPXXWIFGRHRI-LBPRGKRZSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.17
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal?
The IUPAC name of (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal (CID 135029956) is (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal.
What is the SMILES notation for (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal?
The canonical SMILES for (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal is C=CCO[C@@H](CC=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal?
The InChIKey is LCNPXXWIFGRHRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26O3Si/c1-7-10-15-12(8-9-14)11-16-17(5,6)13(2,3)4/h7,9,12H,1,8,10-11H2,2-6H3/t12-/m0/s1.
What are the key properties of (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal?
(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal has a molecular weight of 258.43 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enoxybutanal is sourced from PubChem (CID 135029956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).