CID 134971882

C17H18FeO4 — CID 134971882

IUPAC—
SMILESCCOC(=O)[C@@H]1CC(=O)O[C@H]1C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C12H13O4.C5H5.Fe/c1-2-15-12(14)9-7-10(13)16-11(9)8-5-3-4-6-8;1-2-4-5-3-1;/h3-6,9,11H,2,7H2,1H3;1-5H;/t9-,11+;;/m1../s1
InChIKeyGTAVSZAPAAKAHV-SFGLUTOSSA-N
MW342.17 g/mol
LogP2.50
Rot. Bonds3

About CID 134971882

CID 134971882 (PubChem CID 134971882) has the molecular formula C17H18FeO4 and a molecular weight of 342.17 g/mol.

Molecular Properties

Compound NameCID 134971882
PubChem CID134971882
Molecular FormulaC17H18FeO4
Molecular Weight342.17 g/mol
Exact Mass342.06
IUPAC Name—
SMILESCCOC(=O)[C@@H]1CC(=O)O[C@H]1C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C12H13O4.C5H5.Fe/c1-2-15-12(14)9-7-10(13)16-11(9)8-5-3-4-6-8;1-2-4-5-3-1;/h3-6,9,11H,2,7H2,1H3;1-5H;/t9-,11+;;/m1../s1
InChIKeyGTAVSZAPAAKAHV-SFGLUTOSSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 134971882?
The IUPAC name of CID 134971882 (CID 134971882) is not available.
What is the SMILES notation for CID 134971882?
The canonical SMILES for CID 134971882 is CCOC(=O)[C@@H]1CC(=O)O[C@H]1C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 134971882?
The InChIKey is GTAVSZAPAAKAHV-SFGLUTOSSA-N. The full InChI is InChI=1S/C12H13O4.C5H5.Fe/c1-2-15-12(14)9-7-10(13)16-11(9)8-5-3-4-6-8;1-2-4-5-3-1;/h3-6,9,11H,2,7H2,1H3;1-5H;/t9-,11+;;/m1../s1.
What are the key properties of CID 134971882?
CID 134971882 has a molecular weight of 342.17 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134971882 is sourced from PubChem (CID 134971882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).