2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate

C23H46O6Si4 — CID 173274305

IUPAC2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate
SMILESC=CCC=C(C)C(=O)OC(=O)C(C)=CCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C23H46O6Si4/c1-13-14-17-20(2)22(24)26-23(25)21(3)18-15-16-19-33(27-30(4,5)6,28-31(7,8)9)29-32(10,11)12/h13,17-18H,1,14-16,19H2,2-12H3
InChIKeyWECZPYXUHCROBN-UHFFFAOYSA-N
MW530.96 g/mol
LogP6.80
Rot. Bonds14

About 2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate

2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate (PubChem CID 173274305) has the molecular formula C23H46O6Si4 and a molecular weight of 530.96 g/mol. Its IUPAC name is 2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate.

Molecular Properties

Compound Name2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate
PubChem CID173274305
Molecular FormulaC23H46O6Si4
Molecular Weight530.96 g/mol
Exact Mass530.24
IUPAC Name2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate
SMILESC=CCC=C(C)C(=O)OC(=O)C(C)=CCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C23H46O6Si4/c1-13-14-17-20(2)22(24)26-23(25)21(3)18-15-16-19-33(27-30(4,5)6,28-31(7,8)9)29-32(10,11)12/h13,17-18H,1,14-16,19H2,2-12H3
InChIKeyWECZPYXUHCROBN-UHFFFAOYSA-N
XLogP6.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.96
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate?
The IUPAC name of 2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate (CID 173274305) is 2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate.
What is the SMILES notation for 2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate?
The canonical SMILES for 2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate is C=CCC=C(C)C(=O)OC(=O)C(C)=CCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate?
The InChIKey is WECZPYXUHCROBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O6Si4/c1-13-14-17-20(2)22(24)26-23(25)21(3)18-15-16-19-33(27-30(4,5)6,28-31(7,8)9)29-32(10,11)12/h13,17-18H,1,14-16,19H2,2-12H3.
What are the key properties of 2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate?
2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate has a molecular weight of 530.96 g/mol, XLogP of 6.80, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexa-2,5-dienoyl 2-methyl-6-tris(trimethylsilyloxy)silylhex-2-enoate is sourced from PubChem (CID 173274305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).