CID 59972596

C9H11O4Rf- — CID 59972596

IUPAC—
SMILESC=C1O[C-]=C(COC(=O)C(C)C)O1.[Rf]
InChIInChI=1S/C9H11O4.Rf/c1-6(2)9(10)12-5-8-4-11-7(3)13-8;/h6H,3,5H2,1-2H3;/q-1;
InChIKeyCKXKXKMETXCXOX-UHFFFAOYSA-N
MW450.18 g/mol
LogP1.35
Rot. Bonds3

About CID 59972596

CID 59972596 (PubChem CID 59972596) has the molecular formula C9H11O4Rf- and a molecular weight of 450.18 g/mol.

Molecular Properties

Compound NameCID 59972596
PubChem CID59972596
Molecular FormulaC9H11O4Rf-
Molecular Weight450.18 g/mol
Exact Mass450.19
IUPAC Name—
SMILESC=C1O[C-]=C(COC(=O)C(C)C)O1.[Rf]
InChIInChI=1S/C9H11O4.Rf/c1-6(2)9(10)12-5-8-4-11-7(3)13-8;/h6H,3,5H2,1-2H3;/q-1;
InChIKeyCKXKXKMETXCXOX-UHFFFAOYSA-N
XLogP1.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.18
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 59972596?
The IUPAC name of CID 59972596 (CID 59972596) is not available.
What is the SMILES notation for CID 59972596?
The canonical SMILES for CID 59972596 is C=C1O[C-]=C(COC(=O)C(C)C)O1.[Rf].
What is the InChIKey of CID 59972596?
The InChIKey is CKXKXKMETXCXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O4.Rf/c1-6(2)9(10)12-5-8-4-11-7(3)13-8;/h6H,3,5H2,1-2H3;/q-1;.
What are the key properties of CID 59972596?
CID 59972596 has a molecular weight of 450.18 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59972596 is sourced from PubChem (CID 59972596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).