2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid

C16H30O3Si — CID 175010166

IUPAC2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid
SMILESC=C(CC(C1CCCCO1)[Si](CC)(CC)CC)C(=O)O
InChIInChI=1S/C16H30O3Si/c1-5-20(6-2,7-3)15(12-13(4)16(17)18)14-10-8-9-11-19-14/h14-15H,4-12H2,1-3H3,(H,17,18)
InChIKeyXZMCVPFCHJCNAS-UHFFFAOYSA-N
MW298.50 g/mol
LogP4.47
Rot. Bonds8

About 2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid

2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid (PubChem CID 175010166) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is 2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid.

Molecular Properties

Compound Name2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid
PubChem CID175010166
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid
SMILESC=C(CC(C1CCCCO1)[Si](CC)(CC)CC)C(=O)O
InChIInChI=1S/C16H30O3Si/c1-5-20(6-2,7-3)15(12-13(4)16(17)18)14-10-8-9-11-19-14/h14-15H,4-12H2,1-3H3,(H,17,18)
InChIKeyXZMCVPFCHJCNAS-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid?
The IUPAC name of 2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid (CID 175010166) is 2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid.
What is the SMILES notation for 2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid?
The canonical SMILES for 2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid is C=C(CC(C1CCCCO1)[Si](CC)(CC)CC)C(=O)O.
What is the InChIKey of 2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid?
The InChIKey is XZMCVPFCHJCNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-5-20(6-2,7-3)15(12-13(4)16(17)18)14-10-8-9-11-19-14/h14-15H,4-12H2,1-3H3,(H,17,18).
What are the key properties of 2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid?
2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid has a molecular weight of 298.50 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(oxan-2-yl)-4-triethylsilylbutanoic acid is sourced from PubChem (CID 175010166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).