3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate

C28H44O7Si — CID 20742526

IUPAC3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate
SMILESC=CCOC(=O)CCC1=C(C)C(=O)C(C(C)(C)CC(=O)OCCCO[Si](C)(C)C(C)(C)C)=C(C)C1=O
InChIInChI=1S/C28H44O7Si/c1-11-15-33-22(29)14-13-21-19(2)26(32)24(20(3)25(21)31)28(7,8)18-23(30)34-16-12-17-35-36(9,10)27(4,5)6/h11H,1,12-18H2,2-10H3
InChIKeyLYPLTWLQTGVMJY-UHFFFAOYSA-N
MW520.74 g/mol
LogP5.65
Rot. Bonds13

About 3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate

3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate (PubChem CID 20742526) has the molecular formula C28H44O7Si and a molecular weight of 520.74 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate
PubChem CID20742526
Molecular FormulaC28H44O7Si
Molecular Weight520.74 g/mol
Exact Mass520.29
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate
SMILESC=CCOC(=O)CCC1=C(C)C(=O)C(C(C)(C)CC(=O)OCCCO[Si](C)(C)C(C)(C)C)=C(C)C1=O
InChIInChI=1S/C28H44O7Si/c1-11-15-33-22(29)14-13-21-19(2)26(32)24(20(3)25(21)31)28(7,8)18-23(30)34-16-12-17-35-36(9,10)27(4,5)6/h11H,1,12-18H2,2-10H3
InChIKeyLYPLTWLQTGVMJY-UHFFFAOYSA-N
XLogP5.65
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate with MolForge

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Related Compounds

6-nitrooxyhexyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 86304386
4-[tert-butyl(dimethyl)silyl]oxybutyl 3-phenylpropanoate
CID 11688619
3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid
CID 57075710
ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]acetate
CID 10660119
3-trimethylsilyloxypropyl undec-10-enoate
CID 91749273
(6-aminooxy-5-nitrooxyhexyl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 129018304
7-[tert-butyl(dimethyl)silyl]oxyheptyl acetate
CID 102305322
tert-butyl-dimethyl-(6-prop-2-enoxyhexoxy)silane
CID 11208040
1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034
methyl 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-oxo-5-prop-2-enyl-1H-pyridine-3-carboxylate
CID 102271787
ethyl 3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]propanoate
CID 58105215
tert-butyl-dimethyl-octadec-17-enoxysilane
CID 24879926

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate (CID 20742526) is 3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate is C=CCOC(=O)CCC1=C(C)C(=O)C(C(C)(C)CC(=O)OCCCO[Si](C)(C)C(C)(C)C)=C(C)C1=O.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate?
The InChIKey is LYPLTWLQTGVMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O7Si/c1-11-15-33-22(29)14-13-21-19(2)26(32)24(20(3)25(21)31)28(7,8)18-23(30)34-16-12-17-35-36(9,10)27(4,5)6/h11H,1,12-18H2,2-10H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate?
3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate has a molecular weight of 520.74 g/mol, XLogP of 5.65, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate is sourced from PubChem (CID 20742526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).