1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione

C12H22O4Si — CID 54031804

IUPAC1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione
SMILESCCO[Si](C)(C=CC(=O)C(=O)C(C)C)OCC
InChIInChI=1S/C12H22O4Si/c1-6-15-17(5,16-7-2)9-8-11(13)12(14)10(3)4/h8-10H,6-7H2,1-5H3
InChIKeyLGCSVVWTYSIWEE-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.02
Rot. Bonds8

About 1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione

1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione (PubChem CID 54031804) has the molecular formula C12H22O4Si and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione.

Molecular Properties

Compound Name1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione
PubChem CID54031804
Molecular FormulaC12H22O4Si
Molecular Weight258.39 g/mol
Exact Mass258.13
IUPAC Name1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione
SMILESCCO[Si](C)(C=CC(=O)C(=O)C(C)C)OCC
InChIInChI=1S/C12H22O4Si/c1-6-15-17(5,16-7-2)9-8-11(13)12(14)10(3)4/h8-10H,6-7H2,1-5H3
InChIKeyLGCSVVWTYSIWEE-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione?
The IUPAC name of 1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione (CID 54031804) is 1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione.
What is the SMILES notation for 1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione?
The canonical SMILES for 1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione is CCO[Si](C)(C=CC(=O)C(=O)C(C)C)OCC.
What is the InChIKey of 1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione?
The InChIKey is LGCSVVWTYSIWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4Si/c1-6-15-17(5,16-7-2)9-8-11(13)12(14)10(3)4/h8-10H,6-7H2,1-5H3.
What are the key properties of 1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione?
1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione has a molecular weight of 258.39 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diethoxy(methyl)silyl]-5-methylhex-1-ene-3,4-dione is sourced from PubChem (CID 54031804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).