CID 135083397

C16H20FeO3 — CID 135083397

IUPAC—
SMILESCOC[C@@H]1CCOC([C]2[CH][CH][CH][CH]2)O1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C11H15O3.C5H5.Fe/c1-12-8-10-6-7-13-11(14-10)9-4-2-3-5-9;1-2-4-5-3-1;/h2-5,10-11H,6-8H2,1H3;1-5H;/t10-,11?;;/m0../s1
InChIKeyRBWYORLUWRIMDH-KXQUXSGXSA-N
MW316.18 g/mol
LogP2.19
Rot. Bonds3

About CID 135083397

CID 135083397 (PubChem CID 135083397) has the molecular formula C16H20FeO3 and a molecular weight of 316.18 g/mol.

Molecular Properties

Compound NameCID 135083397
PubChem CID135083397
Molecular FormulaC16H20FeO3
Molecular Weight316.18 g/mol
Exact Mass316.08
IUPAC Name—
SMILESCOC[C@@H]1CCOC([C]2[CH][CH][CH][CH]2)O1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C11H15O3.C5H5.Fe/c1-12-8-10-6-7-13-11(14-10)9-4-2-3-5-9;1-2-4-5-3-1;/h2-5,10-11H,6-8H2,1H3;1-5H;/t10-,11?;;/m0../s1
InChIKeyRBWYORLUWRIMDH-KXQUXSGXSA-N
XLogP2.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135083397?
The IUPAC name of CID 135083397 (CID 135083397) is not available.
What is the SMILES notation for CID 135083397?
The canonical SMILES for CID 135083397 is COC[C@@H]1CCOC([C]2[CH][CH][CH][CH]2)O1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 135083397?
The InChIKey is RBWYORLUWRIMDH-KXQUXSGXSA-N. The full InChI is InChI=1S/C11H15O3.C5H5.Fe/c1-12-8-10-6-7-13-11(14-10)9-4-2-3-5-9;1-2-4-5-3-1;/h2-5,10-11H,6-8H2,1H3;1-5H;/t10-,11?;;/m0../s1.
What are the key properties of CID 135083397?
CID 135083397 has a molecular weight of 316.18 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135083397 is sourced from PubChem (CID 135083397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).