CID 16658373

C18H22FeO+2 — CID 16658373

IUPAC—
SMILESC[C@@](O)([C]1[CH][CH][CH][CH]1)[C@H]1C=CCCC1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C13H17O.C5H5.Fe/c1-13(14,12-9-5-6-10-12)11-7-3-2-4-8-11;1-2-4-5-3-1;/h3,5-7,9-11,14H,2,4,8H2,1H3;1-5H;/q;;+2/t11-,13-;;/m0../s1
InChIKeyYKYRJSPHBFSKHV-JBUFHSOLSA-N
MW310.22 g/mol
LogP3.52
Rot. Bonds2

About CID 16658373

CID 16658373 (PubChem CID 16658373) has the molecular formula C18H22FeO+2 and a molecular weight of 310.22 g/mol.

Molecular Properties

Compound NameCID 16658373
PubChem CID16658373
Molecular FormulaC18H22FeO+2
Molecular Weight310.22 g/mol
Exact Mass310.10
IUPAC Name—
SMILESC[C@@](O)([C]1[CH][CH][CH][CH]1)[C@H]1C=CCCC1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C13H17O.C5H5.Fe/c1-13(14,12-9-5-6-10-12)11-7-3-2-4-8-11;1-2-4-5-3-1;/h3,5-7,9-11,14H,2,4,8H2,1H3;1-5H;/q;;+2/t11-,13-;;/m0../s1
InChIKeyYKYRJSPHBFSKHV-JBUFHSOLSA-N
XLogP3.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 16658373 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 16658373?
The IUPAC name of CID 16658373 (CID 16658373) is not available.
What is the SMILES notation for CID 16658373?
The canonical SMILES for CID 16658373 is C[C@@](O)([C]1[CH][CH][CH][CH]1)[C@H]1C=CCCC1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 16658373?
The InChIKey is YKYRJSPHBFSKHV-JBUFHSOLSA-N. The full InChI is InChI=1S/C13H17O.C5H5.Fe/c1-13(14,12-9-5-6-10-12)11-7-3-2-4-8-11;1-2-4-5-3-1;/h3,5-7,9-11,14H,2,4,8H2,1H3;1-5H;/q;;+2/t11-,13-;;/m0../s1.
What are the key properties of CID 16658373?
CID 16658373 has a molecular weight of 310.22 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16658373 is sourced from PubChem (CID 16658373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).