CID 135048089

C15H18FeO3 — CID 135048089

IUPAC—
SMILESOC[C@@H]1CCO[C@H]([C]2[CH][CH][CH][CH]2)O1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C10H13O3.C5H5.Fe/c11-7-9-5-6-12-10(13-9)8-3-1-2-4-8;1-2-4-5-3-1;/h1-4,9-11H,5-7H2;1-5H;/t9-,10-;;/m0../s1
InChIKeyCORAYBPFTSVOLC-BZDVOYDHSA-N
MW302.15 g/mol
LogP1.53
Rot. Bonds2

About CID 135048089

CID 135048089 (PubChem CID 135048089) has the molecular formula C15H18FeO3 and a molecular weight of 302.15 g/mol.

Molecular Properties

Compound NameCID 135048089
PubChem CID135048089
Molecular FormulaC15H18FeO3
Molecular Weight302.15 g/mol
Exact Mass302.06
IUPAC Name—
SMILESOC[C@@H]1CCO[C@H]([C]2[CH][CH][CH][CH]2)O1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C10H13O3.C5H5.Fe/c11-7-9-5-6-12-10(13-9)8-3-1-2-4-8;1-2-4-5-3-1;/h1-4,9-11H,5-7H2;1-5H;/t9-,10-;;/m0../s1
InChIKeyCORAYBPFTSVOLC-BZDVOYDHSA-N
XLogP1.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 51.53
H-Bond Donors ≤ 51
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 135048089?
The IUPAC name of CID 135048089 (CID 135048089) is not available.
What is the SMILES notation for CID 135048089?
The canonical SMILES for CID 135048089 is OC[C@@H]1CCO[C@H]([C]2[CH][CH][CH][CH]2)O1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 135048089?
The InChIKey is CORAYBPFTSVOLC-BZDVOYDHSA-N. The full InChI is InChI=1S/C10H13O3.C5H5.Fe/c11-7-9-5-6-12-10(13-9)8-3-1-2-4-8;1-2-4-5-3-1;/h1-4,9-11H,5-7H2;1-5H;/t9-,10-;;/m0../s1.
What are the key properties of CID 135048089?
CID 135048089 has a molecular weight of 302.15 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135048089 is sourced from PubChem (CID 135048089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).