(E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid

C18H34O4Si — CID 101272542

IUPAC(E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid
SMILESCC(=O)C(C/C=C(\C)CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C18H34O4Si/c1-12(2)23(13(3)4,14(5)6)22-11-15(7)9-10-17(16(8)19)18(20)21/h9,12-14,17H,10-11H2,1-8H3,(H,20,21)/b15-9+
InChIKeyLLZKUDHYHWRISJ-OQLLNIDSSA-N
MW342.55 g/mol
LogP4.80
Rot. Bonds10

About (E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid

(E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid (PubChem CID 101272542) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is (E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid
PubChem CID101272542
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name(E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid
SMILESCC(=O)C(C/C=C(\C)CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C18H34O4Si/c1-12(2)23(13(3)4,14(5)6)22-11-15(7)9-10-17(16(8)19)18(20)21/h9,12-14,17H,10-11H2,1-8H3,(H,20,21)/b15-9+
InChIKeyLLZKUDHYHWRISJ-OQLLNIDSSA-N
XLogP4.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-10-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldeca-4,8-dienoic acid
CID 88524635
methyl 2-tri(propan-2-yl)silyloxyacetate
CID 10377278
tri(propan-2-yl)-[(2E,6E,10E)-2,6,10-trimethyl-12-phenyldodeca-2,6,10-trienoxy]silane
CID 89432026
4-tri(propan-2-yl)silyloxybutan-2-one
CID 13398602
[(E)-3-(2-tert-butyl-1,3-oxazol-4-yl)-2-methylprop-2-enoxy]-tri(propan-2-yl)silane
CID 101050309
acetic acid;4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-en-1-ol
CID 71342470
[(Z)-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate
CID 166436917
2-(1-hydroxyethyl)-5-methylhex-4-enoic acid
CID 175148500
[(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate
CID 122234625
(E)-2-methyl-5-tri(propan-2-yl)silyloxypent-2-enal
CID 102371780
methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
CID 12742943
3,6-diacetyloctane-2,7-dione
CID 4712238

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid?
The IUPAC name of (E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid (CID 101272542) is (E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid.
What is the SMILES notation for (E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid?
The canonical SMILES for (E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid is CC(=O)C(C/C=C(\C)CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O.
What is the InChIKey of (E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid?
The InChIKey is LLZKUDHYHWRISJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-12(2)23(13(3)4,14(5)6)22-11-15(7)9-10-17(16(8)19)18(20)21/h9,12-14,17H,10-11H2,1-8H3,(H,20,21)/b15-9+.
What are the key properties of (E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid?
(E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid has a molecular weight of 342.55 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetyl-5-methyl-6-tri(propan-2-yl)silyloxyhex-4-enoic acid is sourced from PubChem (CID 101272542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).