2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione

C17H26O3Si — CID 102306555

IUPAC2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(OCCCC/C=C/C[Si](C)(C)C)=CC1=O
InChIInChI=1S/C17H26O3Si/c1-14-12-16(19)17(13-15(14)18)20-10-8-6-5-7-9-11-21(2,3)4/h7,9,12-13H,5-6,8,10-11H2,1-4H3/b9-7+
InChIKeyKOOUAQNQBDXMMZ-VQHVLOKHSA-N
MW306.48 g/mol
LogP4.05
Rot. Bonds8

About 2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione

2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione (PubChem CID 102306555) has the molecular formula C17H26O3Si and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione
PubChem CID102306555
Molecular FormulaC17H26O3Si
Molecular Weight306.48 g/mol
Exact Mass306.17
IUPAC Name2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(OCCCC/C=C/C[Si](C)(C)C)=CC1=O
InChIInChI=1S/C17H26O3Si/c1-14-12-16(19)17(13-15(14)18)20-10-8-6-5-7-9-11-21(2,3)4/h7,9,12-13H,5-6,8,10-11H2,1-4H3/b9-7+
InChIKeyKOOUAQNQBDXMMZ-VQHVLOKHSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione (CID 102306555) is 2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(OCCCC/C=C/C[Si](C)(C)C)=CC1=O.
What is the InChIKey of 2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KOOUAQNQBDXMMZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H26O3Si/c1-14-12-16(19)17(13-15(14)18)20-10-8-6-5-7-9-11-21(2,3)4/h7,9,12-13H,5-6,8,10-11H2,1-4H3/b9-7+.
What are the key properties of 2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione?
2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 306.48 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(E)-7-trimethylsilylhept-5-enoxy]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102306555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).