2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid

C13H22O4Si — CID 54150399

IUPAC2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid
SMILESC[Si](C)(C)C(C(=O)O)=C(C(=O)O)C1CCCCC1
InChIInChI=1S/C13H22O4Si/c1-18(2,3)11(13(16)17)10(12(14)15)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyOHIDZNKZYJECRG-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.91
Rot. Bonds4

About 2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid

2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid (PubChem CID 54150399) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid
PubChem CID54150399
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Name2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid
SMILESC[Si](C)(C)C(C(=O)O)=C(C(=O)O)C1CCCCC1
InChIInChI=1S/C13H22O4Si/c1-18(2,3)11(13(16)17)10(12(14)15)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyOHIDZNKZYJECRG-UHFFFAOYSA-N
XLogP2.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclohexyl-3-trimethylsilylbut-2-enedioic acid?
The IUPAC name of 2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid (CID 54150399) is 2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid.
What is the SMILES notation for 2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid?
The canonical SMILES for 2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid is C[Si](C)(C)C(C(=O)O)=C(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid?
The InChIKey is OHIDZNKZYJECRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-18(2,3)11(13(16)17)10(12(14)15)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid?
2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid has a molecular weight of 270.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-trimethylsilylbut-2-enedioic acid is sourced from PubChem (CID 54150399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).