CID 174441967

C12H13O4Si — CID 174441967

IUPAC—
SMILESCc1c(C)c(C(=O)O)c(C)c(C(=O)O)c1C[Si]
InChIInChI=1S/C12H13O4Si/c1-5-6(2)9(11(13)14)7(3)10(12(15)16)8(5)4-17/h4H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyPCJLWCPCLKDQOR-UHFFFAOYSA-N
MW249.32 g/mol
LogP1.68
Rot. Bonds3

About CID 174441967

CID 174441967 (PubChem CID 174441967) has the molecular formula C12H13O4Si and a molecular weight of 249.32 g/mol.

Molecular Properties

Compound NameCID 174441967
PubChem CID174441967
Molecular FormulaC12H13O4Si
Molecular Weight249.32 g/mol
Exact Mass249.06
IUPAC Name—
SMILESCc1c(C)c(C(=O)O)c(C)c(C(=O)O)c1C[Si]
InChIInChI=1S/C12H13O4Si/c1-5-6(2)9(11(13)14)7(3)10(12(15)16)8(5)4-17/h4H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyPCJLWCPCLKDQOR-UHFFFAOYSA-N
XLogP1.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 51.68
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 CID 174441967?
The IUPAC name of CID 174441967 (CID 174441967) is not available.
What is the SMILES notation for CID 174441967?
The canonical SMILES for CID 174441967 is Cc1c(C)c(C(=O)O)c(C)c(C(=O)O)c1C[Si].
What is the InChIKey of CID 174441967?
The InChIKey is PCJLWCPCLKDQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13O4Si/c1-5-6(2)9(11(13)14)7(3)10(12(15)16)8(5)4-17/h4H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of CID 174441967?
CID 174441967 has a molecular weight of 249.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174441967 is sourced from PubChem (CID 174441967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).