CID 134876272

C17H16FeO3 — CID 134876272

IUPAC—
SMILESCC(C)Oc1c([C]2[CH][CH][CH][CH]2)c(=O)c1=O.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C12H11O3.C5H5.Fe/c1-7(2)15-12-9(10(13)11(12)14)8-5-3-4-6-8;1-2-4-5-3-1;/h3-7H,1-2H3;1-5H;
InChIKeyPFWASSHQTXAKPJ-UHFFFAOYSA-N
MW324.16 g/mol
LogP1.84
Rot. Bonds3

About CID 134876272

CID 134876272 (PubChem CID 134876272) has the molecular formula C17H16FeO3 and a molecular weight of 324.16 g/mol.

Molecular Properties

Compound NameCID 134876272
PubChem CID134876272
Molecular FormulaC17H16FeO3
Molecular Weight324.16 g/mol
Exact Mass324.04
IUPAC Name—
SMILESCC(C)Oc1c([C]2[CH][CH][CH][CH]2)c(=O)c1=O.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C12H11O3.C5H5.Fe/c1-7(2)15-12-9(10(13)11(12)14)8-5-3-4-6-8;1-2-4-5-3-1;/h3-7H,1-2H3;1-5H;
InChIKeyPFWASSHQTXAKPJ-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134876272?
The IUPAC name of CID 134876272 (CID 134876272) is not available.
What is the SMILES notation for CID 134876272?
The canonical SMILES for CID 134876272 is CC(C)Oc1c([C]2[CH][CH][CH][CH]2)c(=O)c1=O.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134876272?
The InChIKey is PFWASSHQTXAKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O3.C5H5.Fe/c1-7(2)15-12-9(10(13)11(12)14)8-5-3-4-6-8;1-2-4-5-3-1;/h3-7H,1-2H3;1-5H;.
What are the key properties of CID 134876272?
CID 134876272 has a molecular weight of 324.16 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134876272 is sourced from PubChem (CID 134876272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).