3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate

C13H22O6Si — CID 156766204

IUPAC3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate
SMILESC=C(C)C(=O)C=CC(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C13H22O6Si/c1-11(2)12(14)7-8-13(15)19-9-6-10-20(16-3,17-4)18-5/h7-8H,1,6,9-10H2,2-5H3
InChIKeyHRUDZIKNELZCPE-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.50
Rot. Bonds10

About 3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate

3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate (PubChem CID 156766204) has the molecular formula C13H22O6Si and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Name3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate
PubChem CID156766204
Molecular FormulaC13H22O6Si
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate
SMILESC=C(C)C(=O)C=CC(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C13H22O6Si/c1-11(2)12(14)7-8-13(15)19-9-6-10-20(16-3,17-4)18-5/h7-8H,1,6,9-10H2,2-5H3
InChIKeyHRUDZIKNELZCPE-UHFFFAOYSA-N
XLogP1.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
Z-3-Hexenyl tiglate
CID 5352469
Hex-2-enyl 2-methylbut-2-enoate
CID 527119
1-Acetoxy-7-hydroperoxy-3,7-dimethyl-2E,5E-octadien-4-one
CID 13855815
[(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate
CID 15139932
(3,7-Dimethyl-4-oxoocta-2,6-dienyl) acetate
CID 85631836
2-Hexenyl tiglate
CID 88531561
ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate
CID 24867777
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 5468981
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

Frequently Asked Questions

What is the IUPAC name of 3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate?
The IUPAC name of 3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate (CID 156766204) is 3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate.
What is the SMILES notation for 3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate?
The canonical SMILES for 3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate is C=C(C)C(=O)C=CC(=O)OCCC[Si](OC)(OC)OC.
What is the InChIKey of 3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate?
The InChIKey is HRUDZIKNELZCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6Si/c1-11(2)12(14)7-8-13(15)19-9-6-10-20(16-3,17-4)18-5/h7-8H,1,6,9-10H2,2-5H3.
What are the key properties of 3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate?
3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate has a molecular weight of 302.40 g/mol, XLogP of 1.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethoxysilylpropyl 5-methyl-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 156766204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).