iron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium

C14H16FeO4+2 — CID 50911481

IUPACiron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium
SMILES[Fe].[H]/[O+]=C(\C)CC(=O)c1ccc(/C(CC(C)=O)=[O+]/[H])cc1
InChIInChI=1S/C14H14O4.Fe/c1-9(15)7-13(17)11-3-5-12(6-4-11)14(18)8-10(2)16;/h3-6H,7-8H2,1-2H3;/p+2
InChIKeyKKQKNSCBWOEIJW-UHFFFAOYSA-P
MW304.12 g/mol
LogP1.69
Rot. Bonds6

About iron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium

iron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium (PubChem CID 50911481) has the molecular formula C14H16FeO4+2 and a molecular weight of 304.12 g/mol. Its IUPAC name is iron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium.

Molecular Properties

Compound Nameiron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium
PubChem CID50911481
Molecular FormulaC14H16FeO4+2
Molecular Weight304.12 g/mol
Exact Mass304.04
IUPAC Nameiron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium
SMILES[Fe].[H]/[O+]=C(\C)CC(=O)c1ccc(/C(CC(C)=O)=[O+]/[H])cc1
InChIInChI=1S/C14H14O4.Fe/c1-9(15)7-13(17)11-3-5-12(6-4-11)14(18)8-10(2)16;/h3-6H,7-8H2,1-2H3;/p+2
InChIKeyKKQKNSCBWOEIJW-UHFFFAOYSA-P
XLogP1.69
TPSA76.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 iron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium?
The IUPAC name of iron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium (CID 50911481) is iron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium.
What is the SMILES notation for iron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium?
The canonical SMILES for iron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium is [Fe].[H]/[O+]=C(\C)CC(=O)c1ccc(/C(CC(C)=O)=[O+]/[H])cc1.
What is the InChIKey of iron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium?
The InChIKey is KKQKNSCBWOEIJW-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H14O4.Fe/c1-9(15)7-13(17)11-3-5-12(6-4-11)14(18)8-10(2)16;/h3-6H,7-8H2,1-2H3;/p+2.
What are the key properties of iron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium?
iron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium has a molecular weight of 304.12 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron;[3-oxo-1-[4-(3-oxoniumylidenebutanoyl)phenyl]butylidene]oxidanium is sourced from PubChem (CID 50911481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).