2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid

C31H62O5Si4 — CID 57145692

IUPAC2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid
SMILESCCCC(=C(C)C(=O)O)[Si](C1([Si](C)(C)C)CCCCO1)(C1([Si](C)(C)C)CCCCO1)C1([Si](C)(C)C)CCCCO1
InChIInChI=1S/C31H62O5Si4/c1-12-19-27(26(2)28(32)33)40(29(37(3,4)5)20-13-16-23-34-29,30(38(6,7)8)21-14-17-24-35-30)31(39(9,10)11)22-15-18-25-36-31/h12-25H2,1-11H3,(H,32,33)
InChIKeyJSOZQSOFZYDTRF-UHFFFAOYSA-N
MW627.18 g/mol
LogP8.24
Rot. Bonds10

About 2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid

2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid (PubChem CID 57145692) has the molecular formula C31H62O5Si4 and a molecular weight of 627.18 g/mol. Its IUPAC name is 2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid
PubChem CID57145692
Molecular FormulaC31H62O5Si4
Molecular Weight627.18 g/mol
Exact Mass626.37
IUPAC Name2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid
SMILESCCCC(=C(C)C(=O)O)[Si](C1([Si](C)(C)C)CCCCO1)(C1([Si](C)(C)C)CCCCO1)C1([Si](C)(C)C)CCCCO1
InChIInChI=1S/C31H62O5Si4/c1-12-19-27(26(2)28(32)33)40(29(37(3,4)5)20-13-16-23-34-29,30(38(6,7)8)21-14-17-24-35-30)31(39(9,10)11)22-15-18-25-36-31/h12-25H2,1-11H3,(H,32,33)
InChIKeyJSOZQSOFZYDTRF-UHFFFAOYSA-N
XLogP8.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.18
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid?
The IUPAC name of 2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid (CID 57145692) is 2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid.
What is the SMILES notation for 2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid?
The canonical SMILES for 2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid is CCCC(=C(C)C(=O)O)[Si](C1([Si](C)(C)C)CCCCO1)(C1([Si](C)(C)C)CCCCO1)C1([Si](C)(C)C)CCCCO1.
What is the InChIKey of 2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid?
The InChIKey is JSOZQSOFZYDTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O5Si4/c1-12-19-27(26(2)28(32)33)40(29(37(3,4)5)20-13-16-23-34-29,30(38(6,7)8)21-14-17-24-35-30)31(39(9,10)11)22-15-18-25-36-31/h12-25H2,1-11H3,(H,32,33).
What are the key properties of 2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid?
2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid has a molecular weight of 627.18 g/mol, XLogP of 8.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-tris(2-trimethylsilyloxan-2-yl)silylhex-2-enoic acid is sourced from PubChem (CID 57145692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).