CID 134923839

C20H20FeO3 — CID 134923839

IUPAC—
SMILESCC1=CC(=O)C([C]2[CH][CH][CH][CH]2)=C(OC(C)C)C1=O.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C15H15O3.C5H5.Fe/c1-9(2)18-15-13(11-6-4-5-7-11)12(16)8-10(3)14(15)17;1-2-4-5-3-1;/h4-9H,1-3H3;1-5H;
InChIKeyVSIWJBHNPWMPHX-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.19
Rot. Bonds3

About CID 134923839

CID 134923839 (PubChem CID 134923839) has the molecular formula C20H20FeO3 and a molecular weight of 364.22 g/mol.

Molecular Properties

Compound NameCID 134923839
PubChem CID134923839
Molecular FormulaC20H20FeO3
Molecular Weight364.22 g/mol
Exact Mass364.08
IUPAC Name—
SMILESCC1=CC(=O)C([C]2[CH][CH][CH][CH]2)=C(OC(C)C)C1=O.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C15H15O3.C5H5.Fe/c1-9(2)18-15-13(11-6-4-5-7-11)12(16)8-10(3)14(15)17;1-2-4-5-3-1;/h4-9H,1-3H3;1-5H;
InChIKeyVSIWJBHNPWMPHX-UHFFFAOYSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 134923839 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 134923839?
The IUPAC name of CID 134923839 (CID 134923839) is not available.
What is the SMILES notation for CID 134923839?
The canonical SMILES for CID 134923839 is CC1=CC(=O)C([C]2[CH][CH][CH][CH]2)=C(OC(C)C)C1=O.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134923839?
The InChIKey is VSIWJBHNPWMPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15O3.C5H5.Fe/c1-9(2)18-15-13(11-6-4-5-7-11)12(16)8-10(3)14(15)17;1-2-4-5-3-1;/h4-9H,1-3H3;1-5H;.
What are the key properties of CID 134923839?
CID 134923839 has a molecular weight of 364.22 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134923839 is sourced from PubChem (CID 134923839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).