CID 10883004

C20H20FeO3+2 — CID 10883004

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+2]
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;/q;;+2
InChIKeyBITKKTIYEIDKCG-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.19
Rot. Bonds3

About CID 10883004

CID 10883004 (PubChem CID 10883004) has the molecular formula C20H20FeO3+2 and a molecular weight of 364.22 g/mol.

Molecular Properties

Compound NameCID 10883004
PubChem CID10883004
Molecular FormulaC20H20FeO3+2
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+2]
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;/q;;+2
InChIKeyBITKKTIYEIDKCG-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'}

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Frequently Asked Questions

What is the IUPAC name of CID 10883004?
The IUPAC name of CID 10883004 (CID 10883004) is not available.
What is the SMILES notation for CID 10883004?
The canonical SMILES for CID 10883004 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+2].
What is the InChIKey of CID 10883004?
The InChIKey is BITKKTIYEIDKCG-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;/q;;+2.
What are the key properties of CID 10883004?
CID 10883004 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 10883004 is sourced from PubChem (CID 10883004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).