methyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate

C24H44O6Si — CID 11134255

IUPACmethyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate
SMILESCOC(=O)C(CCCO[Si](C)(C)C(C)(C)C)C(=O)CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C24H44O6Si/c1-19(15-18-29-22-12-8-9-16-28-22)13-14-21(25)20(23(26)27-5)11-10-17-30-31(6,7)24(2,3)4/h15,20,22H,8-14,16-18H2,1-7H3/b19-15+
InChIKeyZXCZHTCCBOGAIL-XDJHFCHBSA-N
MW456.70 g/mol
LogP5.42
Rot. Bonds13

About methyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate

methyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate (PubChem CID 11134255) has the molecular formula C24H44O6Si and a molecular weight of 456.70 g/mol. Its IUPAC name is methyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate
PubChem CID11134255
Molecular FormulaC24H44O6Si
Molecular Weight456.70 g/mol
Exact Mass456.29
IUPAC Namemethyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate
SMILESCOC(=O)C(CCCO[Si](C)(C)C(C)(C)C)C(=O)CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C24H44O6Si/c1-19(15-18-29-22-12-8-9-16-28-22)13-14-21(25)20(23(26)27-5)11-10-17-30-31(6,7)24(2,3)4/h15,20,22H,8-14,16-18H2,1-7H3/b19-15+
InChIKeyZXCZHTCCBOGAIL-XDJHFCHBSA-N
XLogP5.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.70
LogP ≤ 55.42
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'}

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Related Compounds

ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate
CID 56649929
(6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione
CID 134839306
2,6,10-Trimethyl-3-oxo-12-(tetrahydropyran-2-yloxy)-dodeca-6,10-dienoic acid, methyl ester
CID 5367949
5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 140847786
5-[(5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 173739590
methyl 2-[(E)-3-methyl-6-(oxan-2-yloxy)hex-4-enyl]-5-oxocyclopentene-1-carboxylate
CID 10088381
methyl (E)-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-7-methyl-10-(oxan-2-yloxy)dec-8-enoate
CID 10456660
ethyl (2R)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10505943
methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate
CID 10636937
(3S,4aR,7E,11aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
CID 10640791
4-[(2R,4S,5E)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methoxyoxan-4-yl]butan-2-one
CID 10688693

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate?
The IUPAC name of methyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate (CID 11134255) is methyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate.
What is the SMILES notation for methyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate?
The canonical SMILES for methyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate is COC(=O)C(CCCO[Si](C)(C)C(C)(C)C)C(=O)CC/C(C)=C/COC1CCCCO1.
What is the InChIKey of methyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate?
The InChIKey is ZXCZHTCCBOGAIL-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H44O6Si/c1-19(15-18-29-22-12-8-9-16-28-22)13-14-21(25)20(23(26)27-5)11-10-17-30-31(6,7)24(2,3)4/h15,20,22H,8-14,16-18H2,1-7H3/b19-15+.
What are the key properties of methyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate?
methyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate has a molecular weight of 456.70 g/mol, XLogP of 5.42, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-8-(oxan-2-yloxy)-3-oxooct-6-enoate is sourced from PubChem (CID 11134255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).