2-methyl-12-trimethoxysilyldodec-1-en-3-one

C16H32O4Si — CID 176884271

IUPAC2-methyl-12-trimethoxysilyldodec-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCC[Si](OC)(OC)OC
InChIInChI=1S/C16H32O4Si/c1-15(2)16(17)13-11-9-7-6-8-10-12-14-21(18-3,19-4)20-5/h1,6-14H2,2-5H3
InChIKeyJWGOVCBUANUJIW-UHFFFAOYSA-N
MW316.51 g/mol
LogP4.13
Rot. Bonds14

About 2-methyl-12-trimethoxysilyldodec-1-en-3-one

2-methyl-12-trimethoxysilyldodec-1-en-3-one (PubChem CID 176884271) has the molecular formula C16H32O4Si and a molecular weight of 316.51 g/mol. Its IUPAC name is 2-methyl-12-trimethoxysilyldodec-1-en-3-one.

Molecular Properties

Compound Name2-methyl-12-trimethoxysilyldodec-1-en-3-one
PubChem CID176884271
Molecular FormulaC16H32O4Si
Molecular Weight316.51 g/mol
Exact Mass316.21
IUPAC Name2-methyl-12-trimethoxysilyldodec-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCC[Si](OC)(OC)OC
InChIInChI=1S/C16H32O4Si/c1-15(2)16(17)13-11-9-7-6-8-10-12-14-21(18-3,19-4)20-5/h1,6-14H2,2-5H3
InChIKeyJWGOVCBUANUJIW-UHFFFAOYSA-N
XLogP4.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-methyl-12-trimethoxysilyldodec-1-en-3-one?
The IUPAC name of 2-methyl-12-trimethoxysilyldodec-1-en-3-one (CID 176884271) is 2-methyl-12-trimethoxysilyldodec-1-en-3-one.
What is the SMILES notation for 2-methyl-12-trimethoxysilyldodec-1-en-3-one?
The canonical SMILES for 2-methyl-12-trimethoxysilyldodec-1-en-3-one is C=C(C)C(=O)CCCCCCCCC[Si](OC)(OC)OC.
What is the InChIKey of 2-methyl-12-trimethoxysilyldodec-1-en-3-one?
The InChIKey is JWGOVCBUANUJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4Si/c1-15(2)16(17)13-11-9-7-6-8-10-12-14-21(18-3,19-4)20-5/h1,6-14H2,2-5H3.
What are the key properties of 2-methyl-12-trimethoxysilyldodec-1-en-3-one?
2-methyl-12-trimethoxysilyldodec-1-en-3-one has a molecular weight of 316.51 g/mol, XLogP of 4.13, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-12-trimethoxysilyldodec-1-en-3-one is sourced from PubChem (CID 176884271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).