methyl 2-tri(propan-2-yl)silyloxyhept-6-enoate

C17H34O3Si — CID 10859994

IUPACmethyl 2-tri(propan-2-yl)silyloxyhept-6-enoate
SMILESC=CCCCC(O[Si](C(C)C)(C(C)C)C(C)C)C(=O)OC
InChIInChI=1S/C17H34O3Si/c1-9-10-11-12-16(17(18)19-8)20-21(13(2)3,14(4)5)15(6)7/h9,13-16H,1,10-12H2,2-8H3
InChIKeyYFKKJVQMFZDTQE-UHFFFAOYSA-N
MW314.54 g/mol
LogP5.08
Rot. Bonds10

About methyl 2-tri(propan-2-yl)silyloxyhept-6-enoate

methyl 2-tri(propan-2-yl)silyloxyhept-6-enoate (PubChem CID 10859994) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is methyl 2-tri(propan-2-yl)silyloxyhept-6-enoate.

Molecular Properties

Compound Namemethyl 2-tri(propan-2-yl)silyloxyhept-6-enoate
PubChem CID10859994
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Namemethyl 2-tri(propan-2-yl)silyloxyhept-6-enoate
SMILESC=CCCCC(O[Si](C(C)C)(C(C)C)C(C)C)C(=O)OC
InChIInChI=1S/C17H34O3Si/c1-9-10-11-12-16(17(18)19-8)20-21(13(2)3,14(4)5)15(6)7/h9,13-16H,1,10-12H2,2-8H3
InChIKeyYFKKJVQMFZDTQE-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

alpha-Hydroxynervonic acid, TMSi-Me
CID 5352164
methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 10883940
[(2S)-pent-4-en-2-yl] (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 11453876
Methyl 2-hydroxy-hexacos-19-enoate, TMS derivative
CID 91696329
2-Trimethylsiloxy-6-hexadecenoic acid, methyl ester
CID 91696378
Methyl 2-hydroxy-tetracos-15-enoate, trimethylsilyl ether
CID 91697028
ethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate
CID 89405883
ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate
CID 89405894
Methyl 2-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
CID 141130143
2-[3-[[[3-(2-Hept-6-enoyloxyethoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl hept-6-enoate
CID 172142206
Ethyl 2-[butyl(dimethyl)silyl]oxytridec-5-enoate
CID 173501475
Ethyl 2-[butyl(dimethyl)silyl]oxypentadec-5-enoate
CID 173501477

Frequently Asked Questions

What is the IUPAC name of methyl 2-tri(propan-2-yl)silyloxyhept-6-enoate?
The IUPAC name of methyl 2-tri(propan-2-yl)silyloxyhept-6-enoate (CID 10859994) is methyl 2-tri(propan-2-yl)silyloxyhept-6-enoate.
What is the SMILES notation for methyl 2-tri(propan-2-yl)silyloxyhept-6-enoate?
The canonical SMILES for methyl 2-tri(propan-2-yl)silyloxyhept-6-enoate is C=CCCCC(O[Si](C(C)C)(C(C)C)C(C)C)C(=O)OC.
What is the InChIKey of methyl 2-tri(propan-2-yl)silyloxyhept-6-enoate?
The InChIKey is YFKKJVQMFZDTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-9-10-11-12-16(17(18)19-8)20-21(13(2)3,14(4)5)15(6)7/h9,13-16H,1,10-12H2,2-8H3.
What are the key properties of methyl 2-tri(propan-2-yl)silyloxyhept-6-enoate?
methyl 2-tri(propan-2-yl)silyloxyhept-6-enoate has a molecular weight of 314.54 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tri(propan-2-yl)silyloxyhept-6-enoate is sourced from PubChem (CID 10859994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).