CID 134899996

C16H19FeLiO3 — CID 134899996

IUPAC—
SMILESCOC[C@@H]1CCO[C@H]([C]2[C-][CH][CH][CH]2)O1.[CH]1[CH][CH][CH][CH]1.[Fe].[Li+]
InChIInChI=1S/C11H14O3.C5H5.Fe.Li/c1-12-8-10-6-7-13-11(14-10)9-4-2-3-5-9;1-2-4-5-3-1;;/h2-4,10-11H,6-8H2,1H3;1-5H;;/q-1;;;+1/t10-,11-;;;/m0.../s1
InChIKeyIASUBVWMVIPUBC-YNTUAPIPSA-N
MW322.11 g/mol
LogP-0.93
Rot. Bonds3

About CID 134899996

CID 134899996 (PubChem CID 134899996) has the molecular formula C16H19FeLiO3 and a molecular weight of 322.11 g/mol.

Molecular Properties

Compound NameCID 134899996
PubChem CID134899996
Molecular FormulaC16H19FeLiO3
Molecular Weight322.11 g/mol
Exact Mass322.08
IUPAC Name—
SMILESCOC[C@@H]1CCO[C@H]([C]2[C-][CH][CH][CH]2)O1.[CH]1[CH][CH][CH][CH]1.[Fe].[Li+]
InChIInChI=1S/C11H14O3.C5H5.Fe.Li/c1-12-8-10-6-7-13-11(14-10)9-4-2-3-5-9;1-2-4-5-3-1;;/h2-4,10-11H,6-8H2,1H3;1-5H;;/q-1;;;+1/t10-,11-;;;/m0.../s1
InChIKeyIASUBVWMVIPUBC-YNTUAPIPSA-N
XLogP-0.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134899996?
The IUPAC name of CID 134899996 (CID 134899996) is not available.
What is the SMILES notation for CID 134899996?
The canonical SMILES for CID 134899996 is COC[C@@H]1CCO[C@H]([C]2[C-][CH][CH][CH]2)O1.[CH]1[CH][CH][CH][CH]1.[Fe].[Li+].
What is the InChIKey of CID 134899996?
The InChIKey is IASUBVWMVIPUBC-YNTUAPIPSA-N. The full InChI is InChI=1S/C11H14O3.C5H5.Fe.Li/c1-12-8-10-6-7-13-11(14-10)9-4-2-3-5-9;1-2-4-5-3-1;;/h2-4,10-11H,6-8H2,1H3;1-5H;;/q-1;;;+1/t10-,11-;;;/m0.../s1.
What are the key properties of CID 134899996?
CID 134899996 has a molecular weight of 322.11 g/mol, XLogP of -0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134899996 is sourced from PubChem (CID 134899996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).