tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate

C22H40O5Si — CID 72782184

IUPACtert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate
SMILESCC(CC=CC(=O)OC(C)(C)C)OC(=O)C=CCC(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-17(13-11-16-20(24)26-21(3,4)5)25-19(23)15-12-14-18(2)27-28(9,10)22(6,7)8/h11-12,15-18H,13-14H2,1-10H3
InChIKeyBBYZZJZFSKCGQW-UHFFFAOYSA-N
MW412.64 g/mol
LogP5.56
Rot. Bonds9

About tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate

tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate (PubChem CID 72782184) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate.

Molecular Properties

Compound Nametert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate
PubChem CID72782184
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Nametert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate
SMILESCC(CC=CC(=O)OC(C)(C)C)OC(=O)C=CCC(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-17(13-11-16-20(24)26-21(3,4)5)25-19(23)15-12-14-18(2)27-28(9,10)22(6,7)8/h11-12,15-18H,13-14H2,1-10H3
InChIKeyBBYZZJZFSKCGQW-UHFFFAOYSA-N
XLogP5.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate?
The IUPAC name of tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate (CID 72782184) is tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate.
What is the SMILES notation for tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate?
The canonical SMILES for tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate is CC(CC=CC(=O)OC(C)(C)C)OC(=O)C=CCC(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate?
The InChIKey is BBYZZJZFSKCGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-17(13-11-16-20(24)26-21(3,4)5)25-19(23)15-12-14-18(2)27-28(9,10)22(6,7)8/h11-12,15-18H,13-14H2,1-10H3.
What are the key properties of tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate?
tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate has a molecular weight of 412.64 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyloxy]hex-2-enoate is sourced from PubChem (CID 72782184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).