[(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate

C14H26O3Si — CID 91998780

IUPAC[(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate
SMILESC=C[C@H](/C=C/COC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-8-13(10-9-11-16-12(2)15)17-18(6,7)14(3,4)5/h8-10,13H,1,11H2,2-7H3/b10-9+/t13-/m1/s1
InChIKeyAGSHJGCMGFWSMP-WTNCMQEWSA-N
MW270.44 g/mol
LogP3.68
Rot. Bonds6

About [(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate

[(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate (PubChem CID 91998780) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is [(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate.

Molecular Properties

Compound Name[(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate
PubChem CID91998780
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name[(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate
SMILESC=C[C@H](/C=C/COC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-8-13(10-9-11-16-12(2)15)17-18(6,7)14(3,4)5/h8-10,13H,1,11H2,2-7H3/b10-9+/t13-/m1/s1
InChIKeyAGSHJGCMGFWSMP-WTNCMQEWSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
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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Related Compounds

2-Propen-1-ol, 2-(trimethylsilyl)methyl-, acetate
CID 552360
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 5468981
[(E)-6-trimethylsilylhex-3-en-5-yn-2-yl] acetate
CID 10774833
ethyl (2E)-3-trimethylsilylhexa-2,5-dienoate
CID 11845191
methyl (E)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838010
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838011
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 134907379
[(2Z,4E,8Z)-1-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-6-yl] acetate
CID 134946270
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
(E)-ethyl 6-(tert-butyldimethylsilyloxy)hex-2-enoate
CID 10826090
(1r,4s)-4-{[Tert-butyl(dimethyl)silyl]oxy}-2-cyclopenten-1-yl acetate
CID 10956197
(1S,4R)-1-Acetoxy-4-(tert-butyldimethylsilanyloxy)-2-cyclohexene
CID 10978542

Frequently Asked Questions

What is the IUPAC name of [(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate?
The IUPAC name of [(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate (CID 91998780) is [(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate.
What is the SMILES notation for [(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate?
The canonical SMILES for [(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate is C=C[C@H](/C=C/COC(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate?
The InChIKey is AGSHJGCMGFWSMP-WTNCMQEWSA-N. The full InChI is InChI=1S/C14H26O3Si/c1-8-13(10-9-11-16-12(2)15)17-18(6,7)14(3,4)5/h8-10,13H,1,11H2,2-7H3/b10-9+/t13-/m1/s1.
What are the key properties of [(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate?
[(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate has a molecular weight of 270.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate is sourced from PubChem (CID 91998780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).