1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate

C18H32O6Si — CID 102409567

IUPAC1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate
SMILESCOC(=O)CC(=O)CCCCCCC(=O)CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C18H32O6Si/c1-23-17(21)13-15(19)9-7-5-6-8-10-16(20)14-18(22)24-11-12-25(2,3)4/h5-14H2,1-4H3
InChIKeyXBMAJNUWVPPAOK-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.30
Rot. Bonds14

About 1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate

1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate (PubChem CID 102409567) has the molecular formula C18H32O6Si and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate.

Molecular Properties

Compound Name1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate
PubChem CID102409567
Molecular FormulaC18H32O6Si
Molecular Weight372.53 g/mol
Exact Mass372.20
IUPAC Name1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate
SMILESCOC(=O)CC(=O)CCCCCCC(=O)CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C18H32O6Si/c1-23-17(21)13-15(19)9-7-5-6-8-10-16(20)14-18(22)24-11-12-25(2,3)4/h5-14H2,1-4H3
InChIKeyXBMAJNUWVPPAOK-UHFFFAOYSA-N
XLogP3.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.30
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'}

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Related Compounds

Ethyl stearoylacetate
CID 81566
Octadecanoic acid, 3-oxo-, ethyl ester
CID 112885
3-Oxohexadecyl acetate
CID 15726206
Ethyl 3-oxohexadecanoate
CID 10017596
Ethyl 3,8-dioxononanoate
CID 14400113
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxydodecanoate
CID 46895477
3-Hydroxy-arachidic, methyl ester, 3-tBDMS ether
CID 526802
Ethyl 3-oxotetradecanoate
CID 350600
3-Oxo-nonadecanoic acid ethyl ester
CID 86044196
Ethyl 6-triisopropylsiloxy-3-oxohexanoate
CID 13969802
methyl 2-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]acetate
CID 24949357
Methyl 3-triethylsilylperoxynonanoate
CID 85612785

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate?
The IUPAC name of 1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate (CID 102409567) is 1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate.
What is the SMILES notation for 1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate?
The canonical SMILES for 1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate is COC(=O)CC(=O)CCCCCCC(=O)CC(=O)OCC[Si](C)(C)C.
What is the InChIKey of 1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate?
The InChIKey is XBMAJNUWVPPAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6Si/c1-23-17(21)13-15(19)9-7-5-6-8-10-16(20)14-18(22)24-11-12-25(2,3)4/h5-14H2,1-4H3.
What are the key properties of 1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate?
1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate has a molecular weight of 372.53 g/mol, XLogP of 3.30, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate is sourced from PubChem (CID 102409567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).