CID 59956880

C8H9O5Rf- — CID 59956880

IUPAC—
SMILESCC(C)C(=O)OCc1[c-]oc(=O)o1.[Rf]
InChIInChI=1S/C8H9O5.Rf/c1-5(2)7(9)11-3-6-4-12-8(10)13-6;/h5H,3H2,1-2H3;/q-1;
InChIKeyRYDDDFIJAVUAKD-UHFFFAOYSA-N
MW452.16 g/mol
LogP0.73
Rot. Bonds3

About CID 59956880

CID 59956880 (PubChem CID 59956880) has the molecular formula C8H9O5Rf- and a molecular weight of 452.16 g/mol.

Molecular Properties

Compound NameCID 59956880
PubChem CID59956880
Molecular FormulaC8H9O5Rf-
Molecular Weight452.16 g/mol
Exact Mass452.17
IUPAC Name—
SMILESCC(C)C(=O)OCc1[c-]oc(=O)o1.[Rf]
InChIInChI=1S/C8H9O5.Rf/c1-5(2)7(9)11-3-6-4-12-8(10)13-6;/h5H,3H2,1-2H3;/q-1;
InChIKeyRYDDDFIJAVUAKD-UHFFFAOYSA-N
XLogP0.73
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.16
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59956880?
The IUPAC name of CID 59956880 (CID 59956880) is not available.
What is the SMILES notation for CID 59956880?
The canonical SMILES for CID 59956880 is CC(C)C(=O)OCc1[c-]oc(=O)o1.[Rf].
What is the InChIKey of CID 59956880?
The InChIKey is RYDDDFIJAVUAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O5.Rf/c1-5(2)7(9)11-3-6-4-12-8(10)13-6;/h5H,3H2,1-2H3;/q-1;.
What are the key properties of CID 59956880?
CID 59956880 has a molecular weight of 452.16 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59956880 is sourced from PubChem (CID 59956880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).