3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

C16H24O2Si — CID 11334883

IUPAC3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESC=C=C(CC1OC(=O)C2=C1CCCC2)C[Si](C)(C)C
InChIInChI=1S/C16H24O2Si/c1-5-12(11-19(2,3)4)10-15-13-8-6-7-9-14(13)16(17)18-15/h15H,1,6-11H2,2-4H3
InChIKeyUBYXBXZUCXDZRG-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.22
Rot. Bonds4

About 3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 11334883) has the molecular formula C16H24O2Si and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID11334883
Molecular FormulaC16H24O2Si
Molecular Weight276.45 g/mol
Exact Mass276.15
IUPAC Name3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESC=C=C(CC1OC(=O)C2=C1CCCC2)C[Si](C)(C)C
InChIInChI=1S/C16H24O2Si/c1-5-12(11-19(2,3)4)10-15-13-8-6-7-9-14(13)16(17)18-15/h15H,1,6-11H2,2-4H3
InChIKeyUBYXBXZUCXDZRG-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (CID 11334883) is 3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is C=C=C(CC1OC(=O)C2=C1CCCC2)C[Si](C)(C)C.
What is the InChIKey of 3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is UBYXBXZUCXDZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2Si/c1-5-12(11-19(2,3)4)10-15-13-8-6-7-9-14(13)16(17)18-15/h15H,1,6-11H2,2-4H3.
What are the key properties of 3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 276.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trimethylsilylmethyl)buta-2,3-dienyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 11334883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).