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

C20H34O6Si — CID 102409570

IUPAC1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate
SMILESC=CCOC(=O)CC(=O)CCCCCCC(=O)CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C20H34O6Si/c1-5-12-25-19(23)15-17(21)10-8-6-7-9-11-18(22)16-20(24)26-13-14-27(2,3)4/h5H,1,6-16H2,2-4H3
InChIKeyJUQYKJBVQQCJCB-UHFFFAOYSA-N
MW398.57 g/mol
LogP3.86
Rot. Bonds16

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

1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate (PubChem CID 102409570) has the molecular formula C20H34O6Si and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate.

Molecular Properties

Compound Name1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate
PubChem CID102409570
Molecular FormulaC20H34O6Si
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Name1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate
SMILESC=CCOC(=O)CC(=O)CCCCCCC(=O)CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C20H34O6Si/c1-5-12-25-19(23)15-17(21)10-8-6-7-9-11-18(22)16-20(24)26-13-14-27(2,3)4/h5H,1,6-16H2,2-4H3
InChIKeyJUQYKJBVQQCJCB-UHFFFAOYSA-N
XLogP3.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.86
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

2-trimethylsilylethyl 3,10-dioxoundecanoate
CID 102409566
2-trimethylsilylethyl heptanoate
CID 141105261
ethyl 3-oxodec-9-enoate
CID 10036105
butyl 3-oxodecanoate
CID 101282177
diethyl 3,16-dioxooctadecanedioate
CID 23533061
1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate
CID 89273836
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
2-trimethylsilylethyl 5-oxopentanoate
CID 11127685
bis(prop-2-enyl) propanedioate;deca-1,9-diene
CID 174429542
10-O-ethenyl 1-O-prop-2-enyl decanedioate
CID 87433585
8-oxo-8-prop-2-enoxyoctanoic acid
CID 71357331

Frequently Asked Questions

What is the IUPAC name of 1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate?
The IUPAC name of 1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate (CID 102409570) is 1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate.
What is the SMILES notation for 1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate?
The canonical SMILES for 1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate is C=CCOC(=O)CC(=O)CCCCCCC(=O)CC(=O)OCC[Si](C)(C)C.
What is the InChIKey of 1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate?
The InChIKey is JUQYKJBVQQCJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6Si/c1-5-12-25-19(23)15-17(21)10-8-6-7-9-11-18(22)16-20(24)26-13-14-27(2,3)4/h5H,1,6-16H2,2-4H3.
What are the key properties of 1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate?
1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate has a molecular weight of 398.57 g/mol, XLogP of 3.86, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-prop-2-enyl 12-O-(2-trimethylsilylethyl) 3,10-dioxododecanedioate is sourced from PubChem (CID 102409570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).