CID 58680247

C9H16O2Rf2-2 — CID 58680247

IUPAC—
SMILES[CH]CC(CC)(CO[CH2-])CO[CH2-].[Rf].[Rf]
InChIInChI=1S/C9H16O2.2Rf/c1-5-9(6-2,7-10-3)8-11-4;;/h1H,3-8H2,2H3;;/q-2;;
InChIKeyNXMFWKLOJWFUJJ-UHFFFAOYSA-N
MW690.22 g/mol
LogP2.10
Rot. Bonds6

About CID 58680247

CID 58680247 (PubChem CID 58680247) has the molecular formula C9H16O2Rf2-2 and a molecular weight of 690.22 g/mol.

Molecular Properties

Compound NameCID 58680247
PubChem CID58680247
Molecular FormulaC9H16O2Rf2-2
Molecular Weight690.22 g/mol
Exact Mass690.36
IUPAC Name—
SMILES[CH]CC(CC)(CO[CH2-])CO[CH2-].[Rf].[Rf]
InChIInChI=1S/C9H16O2.2Rf/c1-5-9(6-2,7-10-3)8-11-4;;/h1H,3-8H2,2H3;;/q-2;;
InChIKeyNXMFWKLOJWFUJJ-UHFFFAOYSA-N
XLogP2.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 58680247 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 58680247?
The IUPAC name of CID 58680247 (CID 58680247) is not available.
What is the SMILES notation for CID 58680247?
The canonical SMILES for CID 58680247 is [CH]CC(CC)(CO[CH2-])CO[CH2-].[Rf].[Rf].
What is the InChIKey of CID 58680247?
The InChIKey is NXMFWKLOJWFUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.2Rf/c1-5-9(6-2,7-10-3)8-11-4;;/h1H,3-8H2,2H3;;/q-2;;.
What are the key properties of CID 58680247?
CID 58680247 has a molecular weight of 690.22 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58680247 is sourced from PubChem (CID 58680247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).