3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C13H22O4Si — CID 59651427

IUPAC3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCO[Si](C)(C)C1CC2CC1C(C(=O)O)C2C(C)=O
InChIInChI=1S/C13H22O4Si/c1-7(14)11-8-5-9(12(11)13(15)16)10(6-8)18(3,4)17-2/h8-12H,5-6H2,1-4H3,(H,15,16)
InChIKeyJECPDQLHOCKGKK-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.15
Rot. Bonds4

About 3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 59651427) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID59651427
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Name3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCO[Si](C)(C)C1CC2CC1C(C(=O)O)C2C(C)=O
InChIInChI=1S/C13H22O4Si/c1-7(14)11-8-5-9(12(11)13(15)16)10(6-8)18(3,4)17-2/h8-12H,5-6H2,1-4H3,(H,15,16)
InChIKeyJECPDQLHOCKGKK-UHFFFAOYSA-N
XLogP2.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 59651427) is 3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CO[Si](C)(C)C1CC2CC1C(C(=O)O)C2C(C)=O.
What is the InChIKey of 3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JECPDQLHOCKGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-7(14)11-8-5-9(12(11)13(15)16)10(6-8)18(3,4)17-2/h8-12H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 270.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 59651427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).