methyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate

C14H28O3Si — CID 139263597

IUPACmethyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
SMILESCOC(=O)[C@@H](C)/C=C\[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O3Si/c1-11(13(15)16-6)9-10-12(2)17-18(7,8)14(3,4)5/h9-12H,1-8H3/b10-9-/t11-,12+/m0/s1
InChIKeyVFLUGUNJUPIOBK-QMZLHQMTSA-N
MW272.46 g/mol
LogP3.76
Rot. Bonds5

About methyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate

methyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate (PubChem CID 139263597) has the molecular formula C14H28O3Si and a molecular weight of 272.46 g/mol. Its IUPAC name is methyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate.

Molecular Properties

Compound Namemethyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
PubChem CID139263597
Molecular FormulaC14H28O3Si
Molecular Weight272.46 g/mol
Exact Mass272.18
IUPAC Namemethyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
SMILESCOC(=O)[C@@H](C)/C=C\[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O3Si/c1-11(13(15)16-6)9-10-12(2)17-18(7,8)14(3,4)5/h9-12H,1-8H3/b10-9-/t11-,12+/m0/s1
InChIKeyVFLUGUNJUPIOBK-QMZLHQMTSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.76
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

ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoropent-3-enoate
CID 101176670
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enoate
CID 10966769
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 11097260
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
CID 13701602
methyl (E,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
CID 13701603
methyl (E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
CID 13701604
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-3-enoate
CID 15921993
methyl (2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhepta-2,6-dienoate
CID 42599690
[(2E,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-2,5-dienyl] acetate
CID 91998780
[(Z,2R)-5-triethylsilyloxypent-3-en-2-yl] acetate
CID 135042727
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylhex-3-enoate
CID 139263493
methyl (Z,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
CID 139263596

Frequently Asked Questions

What is the IUPAC name of methyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate?
The IUPAC name of methyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate (CID 139263597) is methyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate.
What is the SMILES notation for methyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate?
The canonical SMILES for methyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate is COC(=O)[C@@H](C)/C=C\[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate?
The InChIKey is VFLUGUNJUPIOBK-QMZLHQMTSA-N. The full InChI is InChI=1S/C14H28O3Si/c1-11(13(15)16-6)9-10-12(2)17-18(7,8)14(3,4)5/h9-12H,1-8H3/b10-9-/t11-,12+/m0/s1.
What are the key properties of methyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate?
methyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate has a molecular weight of 272.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate is sourced from PubChem (CID 139263597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).