CID 11772961

C20H22FeO3+2 — CID 11772961

IUPAC—
SMILESC=C(C)C1(O)C(=O)C([C]2[CH][CH][CH][CH]2)=C1OC(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H17O3.C5H5.Fe/c1-9(2)15(17)13(16)12(11-7-5-6-8-11)14(15)18-10(3)4;1-2-4-5-3-1;/h5-8,10,17H,1H2,2-4H3;1-5H;/q;;+2
InChIKeyXADXIBBMXCLCTB-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.98
Rot. Bonds4

About CID 11772961

CID 11772961 (PubChem CID 11772961) has the molecular formula C20H22FeO3+2 and a molecular weight of 366.24 g/mol.

Molecular Properties

Compound NameCID 11772961
PubChem CID11772961
Molecular FormulaC20H22FeO3+2
Molecular Weight366.24 g/mol
Exact Mass366.09
IUPAC Name—
SMILESC=C(C)C1(O)C(=O)C([C]2[CH][CH][CH][CH]2)=C1OC(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H17O3.C5H5.Fe/c1-9(2)15(17)13(16)12(11-7-5-6-8-11)14(15)18-10(3)4;1-2-4-5-3-1;/h5-8,10,17H,1H2,2-4H3;1-5H;/q;;+2
InChIKeyXADXIBBMXCLCTB-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11772961?
The IUPAC name of CID 11772961 (CID 11772961) is not available.
What is the SMILES notation for CID 11772961?
The canonical SMILES for CID 11772961 is C=C(C)C1(O)C(=O)C([C]2[CH][CH][CH][CH]2)=C1OC(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11772961?
The InChIKey is XADXIBBMXCLCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17O3.C5H5.Fe/c1-9(2)15(17)13(16)12(11-7-5-6-8-11)14(15)18-10(3)4;1-2-4-5-3-1;/h5-8,10,17H,1H2,2-4H3;1-5H;/q;;+2.
What are the key properties of CID 11772961?
CID 11772961 has a molecular weight of 366.24 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11772961 is sourced from PubChem (CID 11772961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).