2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid

C31H62O5Si4 — CID 57084286

IUPAC2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid
SMILESCC(=CCCC[Si](C1([Si](C)(C)C)CCCCO1)(C1([Si](C)(C)C)CCCCO1)C1([Si](C)(C)C)CCCCO1)C(=O)O
InChIInChI=1S/C31H62O5Si4/c1-27(28(32)33)19-11-18-26-40(29(37(2,3)4)20-12-15-23-34-29,30(38(5,6)7)21-13-16-24-35-30)31(39(8,9)10)22-14-17-25-36-31/h19H,11-18,20-26H2,1-10H3,(H,32,33)
InChIKeyQZSHBNDSGDZSLU-UHFFFAOYSA-N
MW627.18 g/mol
LogP8.31
Rot. Bonds11

About 2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid

2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid (PubChem CID 57084286) has the molecular formula C31H62O5Si4 and a molecular weight of 627.18 g/mol. Its IUPAC name is 2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid.

Molecular Properties

Compound Name2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid
PubChem CID57084286
Molecular FormulaC31H62O5Si4
Molecular Weight627.18 g/mol
Exact Mass626.37
IUPAC Name2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid
SMILESCC(=CCCC[Si](C1([Si](C)(C)C)CCCCO1)(C1([Si](C)(C)C)CCCCO1)C1([Si](C)(C)C)CCCCO1)C(=O)O
InChIInChI=1S/C31H62O5Si4/c1-27(28(32)33)19-11-18-26-40(29(37(2,3)4)20-12-15-23-34-29,30(38(5,6)7)21-13-16-24-35-30)31(39(8,9)10)22-14-17-25-36-31/h19H,11-18,20-26H2,1-10H3,(H,32,33)
InChIKeyQZSHBNDSGDZSLU-UHFFFAOYSA-N
XLogP8.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.18
LogP ≤ 58.31
H-Bond Donors ≤ 51
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-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid?
The IUPAC name of 2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid (CID 57084286) is 2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid.
What is the SMILES notation for 2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid?
The canonical SMILES for 2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid is CC(=CCCC[Si](C1([Si](C)(C)C)CCCCO1)(C1([Si](C)(C)C)CCCCO1)C1([Si](C)(C)C)CCCCO1)C(=O)O.
What is the InChIKey of 2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid?
The InChIKey is QZSHBNDSGDZSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O5Si4/c1-27(28(32)33)19-11-18-26-40(29(37(2,3)4)20-12-15-23-34-29,30(38(5,6)7)21-13-16-24-35-30)31(39(8,9)10)22-14-17-25-36-31/h19H,11-18,20-26H2,1-10H3,(H,32,33).
What are the key properties of 2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid?
2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid has a molecular weight of 627.18 g/mol, XLogP of 8.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid is sourced from PubChem (CID 57084286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).