CID 134898819

C18H20FeO9- — CID 134898819

IUPAC—
SMILESC=C[CH][C@@H]([CH-]/C=C/C(=O)OCC)C(C(=O)OC)C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H20O6.3CO.Fe/c1-5-8-11(9-7-10-12(16)21-6-2)13(14(17)19-3)15(18)20-4;3*1-2;/h5,7-11,13H,1,6H2,2-4H3;;;;/q-1;;;;/b10-7+;;;;/t11-;;;;/m0..../s1
InChIKeyYMWZRYNVEQARRV-ANRPVZEQSA-N
MW436.19 g/mol
LogP1.16
Rot. Bonds9

About CID 134898819

CID 134898819 (PubChem CID 134898819) has the molecular formula C18H20FeO9- and a molecular weight of 436.19 g/mol.

Molecular Properties

Compound NameCID 134898819
PubChem CID134898819
Molecular FormulaC18H20FeO9-
Molecular Weight436.19 g/mol
Exact Mass436.05
IUPAC Name—
SMILESC=C[CH][C@@H]([CH-]/C=C/C(=O)OCC)C(C(=O)OC)C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H20O6.3CO.Fe/c1-5-8-11(9-7-10-12(16)21-6-2)13(14(17)19-3)15(18)20-4;3*1-2;/h5,7-11,13H,1,6H2,2-4H3;;;;/q-1;;;;/b10-7+;;;;/t11-;;;;/m0..../s1
InChIKeyYMWZRYNVEQARRV-ANRPVZEQSA-N
XLogP1.16
TPSA138.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134898819?
The IUPAC name of CID 134898819 (CID 134898819) is not available.
What is the SMILES notation for CID 134898819?
The canonical SMILES for CID 134898819 is C=C[CH][C@@H]([CH-]/C=C/C(=O)OCC)C(C(=O)OC)C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of CID 134898819?
The InChIKey is YMWZRYNVEQARRV-ANRPVZEQSA-N. The full InChI is InChI=1S/C15H20O6.3CO.Fe/c1-5-8-11(9-7-10-12(16)21-6-2)13(14(17)19-3)15(18)20-4;3*1-2;/h5,7-11,13H,1,6H2,2-4H3;;;;/q-1;;;;/b10-7+;;;;/t11-;;;;/m0..../s1.
What are the key properties of CID 134898819?
CID 134898819 has a molecular weight of 436.19 g/mol, XLogP of 1.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134898819 is sourced from PubChem (CID 134898819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).