(E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid

C13H26O3Si — CID 134887341

IUPAC(E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid
SMILESC/C=C/[C@H](O)[C@H](C(=O)O)[C@H](C(C)C)[Si](C)(C)C
InChIInChI=1S/C13H26O3Si/c1-7-8-10(14)11(13(15)16)12(9(2)3)17(4,5)6/h7-12,14H,1-6H3,(H,15,16)/b8-7+/t10-,11-,12-/m0/s1
InChIKeyJZSQKMNDHYZHRA-MLQQESJHSA-N
MW258.43 g/mol
LogP2.99
Rot. Bonds6

About (E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid

(E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid (PubChem CID 134887341) has the molecular formula C13H26O3Si and a molecular weight of 258.43 g/mol. Its IUPAC name is (E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid.

Molecular Properties

Compound Name(E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid
PubChem CID134887341
Molecular FormulaC13H26O3Si
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name(E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid
SMILESC/C=C/[C@H](O)[C@H](C(=O)O)[C@H](C(C)C)[Si](C)(C)C
InChIInChI=1S/C13H26O3Si/c1-7-8-10(14)11(13(15)16)12(9(2)3)17(4,5)6/h7-12,14H,1-6H3,(H,15,16)/b8-7+/t10-,11-,12-/m0/s1
InChIKeyJZSQKMNDHYZHRA-MLQQESJHSA-N
XLogP2.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid?
The IUPAC name of (E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid (CID 134887341) is (E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid.
What is the SMILES notation for (E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid?
The canonical SMILES for (E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid is C/C=C/[C@H](O)[C@H](C(=O)O)[C@H](C(C)C)[Si](C)(C)C.
What is the InChIKey of (E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid?
The InChIKey is JZSQKMNDHYZHRA-MLQQESJHSA-N. The full InChI is InChI=1S/C13H26O3Si/c1-7-8-10(14)11(13(15)16)12(9(2)3)17(4,5)6/h7-12,14H,1-6H3,(H,15,16)/b8-7+/t10-,11-,12-/m0/s1.
What are the key properties of (E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid?
(E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid has a molecular weight of 258.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid is sourced from PubChem (CID 134887341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).