CID 11098796

C13H14FeO5 — CID 11098796

IUPAC—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH2][C]([CH2])[CH]C(=O)C1CC1(C)OC.[Fe]
InChIInChI=1S/C10H14O2.3CO.Fe/c1-7(2)5-9(11)8-6-10(8,3)12-4;3*1-2;/h5,8H,1-2,6H2,3-4H3;;;;
InChIKeyGIAXTRYSUIIFRK-UHFFFAOYSA-N
MW306.10 g/mol
LogP1.31
Rot. Bonds4

About CID 11098796

CID 11098796 (PubChem CID 11098796) has the molecular formula C13H14FeO5 and a molecular weight of 306.10 g/mol.

Molecular Properties

Compound NameCID 11098796
PubChem CID11098796
Molecular FormulaC13H14FeO5
Molecular Weight306.10 g/mol
Exact Mass306.02
IUPAC Name—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH2][C]([CH2])[CH]C(=O)C1CC1(C)OC.[Fe]
InChIInChI=1S/C10H14O2.3CO.Fe/c1-7(2)5-9(11)8-6-10(8,3)12-4;3*1-2;/h5,8H,1-2,6H2,3-4H3;;;;
InChIKeyGIAXTRYSUIIFRK-UHFFFAOYSA-N
XLogP1.31
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 11098796?
The IUPAC name of CID 11098796 (CID 11098796) is not available.
What is the SMILES notation for CID 11098796?
The canonical SMILES for CID 11098796 is [C-]#[O+].[C-]#[O+].[C-]#[O+].[CH2][C]([CH2])[CH]C(=O)C1CC1(C)OC.[Fe].
What is the InChIKey of CID 11098796?
The InChIKey is GIAXTRYSUIIFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.3CO.Fe/c1-7(2)5-9(11)8-6-10(8,3)12-4;3*1-2;/h5,8H,1-2,6H2,3-4H3;;;;.
What are the key properties of CID 11098796?
CID 11098796 has a molecular weight of 306.10 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11098796 is sourced from PubChem (CID 11098796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).