2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane

C17H27FO4Si — CID 174694788

IUPAC2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1F.CC1CCCC[Si]1(C)C
InChIInChI=1S/C9H9FO4.C8H18Si/c1-9(8(13)14)4-2-3-5(6(9)10)7(11)12;1-8-6-4-5-7-9(8,2)3/h2-4,6H,1H3,(H,11,12)(H,13,14);8H,4-7H2,1-3H3
InChIKeyFXLSIDNPEVVLFF-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.26
Rot. Bonds2

About 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane

2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane (PubChem CID 174694788) has the molecular formula C17H27FO4Si and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane.

Molecular Properties

Compound Name2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane
PubChem CID174694788
Molecular FormulaC17H27FO4Si
Molecular Weight342.48 g/mol
Exact Mass342.17
IUPAC Name2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1F.CC1CCCC[Si]1(C)C
InChIInChI=1S/C9H9FO4.C8H18Si/c1-9(8(13)14)4-2-3-5(6(9)10)7(11)12;1-8-6-4-5-7-9(8,2)3/h2-4,6H,1H3,(H,11,12)(H,13,14);8H,4-7H2,1-3H3
InChIKeyFXLSIDNPEVVLFF-UHFFFAOYSA-N
XLogP4.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
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 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane?
The IUPAC name of 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane (CID 174694788) is 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane.
What is the SMILES notation for 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane?
The canonical SMILES for 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane is CC1(C(=O)O)C=CC=C(C(=O)O)C1F.CC1CCCC[Si]1(C)C.
What is the InChIKey of 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane?
The InChIKey is FXLSIDNPEVVLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4.C8H18Si/c1-9(8(13)14)4-2-3-5(6(9)10)7(11)12;1-8-6-4-5-7-9(8,2)3/h2-4,6H,1H3,(H,11,12)(H,13,14);8H,4-7H2,1-3H3.
What are the key properties of 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane?
2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane has a molecular weight of 342.48 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane is sourced from PubChem (CID 174694788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).