CID 134898825

C17H18FeO3 — CID 134898825

IUPAC—
SMILESCCO[C]([C]1[CH]C=CC=C1)C1[CH][CH][CH]CC1.[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H18O.2CO.Fe/c1-2-16-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*1-2;/h3-7,9-11,14H,2,8,12H2,1H3;;;
InChIKeyACRBCUSHDYWUCZ-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.41
Rot. Bonds4

About CID 134898825

CID 134898825 (PubChem CID 134898825) has the molecular formula C17H18FeO3 and a molecular weight of 326.17 g/mol.

Molecular Properties

Compound NameCID 134898825
PubChem CID134898825
Molecular FormulaC17H18FeO3
Molecular Weight326.17 g/mol
Exact Mass326.06
IUPAC Name—
SMILESCCO[C]([C]1[CH]C=CC=C1)C1[CH][CH][CH]CC1.[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H18O.2CO.Fe/c1-2-16-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*1-2;/h3-7,9-11,14H,2,8,12H2,1H3;;;
InChIKeyACRBCUSHDYWUCZ-UHFFFAOYSA-N
XLogP3.41
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134898825?
The IUPAC name of CID 134898825 (CID 134898825) is not available.
What is the SMILES notation for CID 134898825?
The canonical SMILES for CID 134898825 is CCO[C]([C]1[CH]C=CC=C1)C1[CH][CH][CH]CC1.[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of CID 134898825?
The InChIKey is ACRBCUSHDYWUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O.2CO.Fe/c1-2-16-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*1-2;/h3-7,9-11,14H,2,8,12H2,1H3;;;.
What are the key properties of CID 134898825?
CID 134898825 has a molecular weight of 326.17 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134898825 is sourced from PubChem (CID 134898825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).