(2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid

C13H26O4Si — CID 87972885

IUPAC(2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)[C@@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O4Si/c1-7-8-10(12(15)16)11(14)9-17-18(5,6)13(2,3)4/h7,10-11,14H,1,8-9H2,2-6H3,(H,15,16)/t10?,11-/m0/s1
InChIKeyLNTITBVKZBRZGT-DTIOYNMSSA-N
MW274.43 g/mol
LogP2.65
Rot. Bonds7

About (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid

(2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid (PubChem CID 87972885) has the molecular formula C13H26O4Si and a molecular weight of 274.43 g/mol. Its IUPAC name is (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid
PubChem CID87972885
Molecular FormulaC13H26O4Si
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name(2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)[C@@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O4Si/c1-7-8-10(12(15)16)11(14)9-17-18(5,6)13(2,3)4/h7,10-11,14H,1,8-9H2,2-6H3,(H,15,16)/t10?,11-/m0/s1
InChIKeyLNTITBVKZBRZGT-DTIOYNMSSA-N
XLogP2.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid?
The IUPAC name of (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid (CID 87972885) is (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid is C=CCC(C(=O)O)[C@@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid?
The InChIKey is LNTITBVKZBRZGT-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H26O4Si/c1-7-8-10(12(15)16)11(14)9-17-18(5,6)13(2,3)4/h7,10-11,14H,1,8-9H2,2-6H3,(H,15,16)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid?
(2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid has a molecular weight of 274.43 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]pent-4-enoic acid is sourced from PubChem (CID 87972885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).