acetic acid;iron;propan-2-one

C9H18FeO7 — CID 174901322

IUPACacetic acid;iron;propan-2-one
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(C)=O.[Fe]
InChIInChI=1S/C3H6O.3C2H4O2.Fe/c1-3(2)4;3*1-2(3)4;/h1-2H3;3*1H3,(H,3,4);
InChIKeyFOLHUURVYCUAFB-UHFFFAOYSA-N
MW294.08 g/mol
LogP0.87
Rot. Bonds

About acetic acid;iron;propan-2-one

acetic acid;iron;propan-2-one (PubChem CID 174901322) has the molecular formula C9H18FeO7 and a molecular weight of 294.08 g/mol. Its IUPAC name is acetic acid;iron;propan-2-one.

Molecular Properties

Compound Nameacetic acid;iron;propan-2-one
PubChem CID174901322
Molecular FormulaC9H18FeO7
Molecular Weight294.08 g/mol
Exact Mass294.04
IUPAC Nameacetic acid;iron;propan-2-one
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(C)=O.[Fe]
InChIInChI=1S/C3H6O.3C2H4O2.Fe/c1-3(2)4;3*1-2(3)4;/h1-2H3;3*1H3,(H,3,4);
InChIKeyFOLHUURVYCUAFB-UHFFFAOYSA-N
XLogP0.87
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.08
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;iron;hexahydrate
CID 171714614
acetic acid;azane;propan-2-one
CID 174728402
acetic acid;iron;trihydrochloride
CID 174956683
acetic acid;iron;hydrofluoride
CID 174806261
acetic acid
CID 158444727
acetic acid;cobalt;iron;hydrochloride
CID 174892788
acetic acid;azane
CID 173340275
acetic acid;cadmium
CID 2514
acetic acid;decahydrate
CID 163997764
Tin(II)acetate
CID 87063833
acetic acid;carbonic acid
CID 157418112
acetic acid;stibane
CID 173054099

Frequently Asked Questions

What is the IUPAC name of acetic acid;iron;propan-2-one?
The IUPAC name of acetic acid;iron;propan-2-one (CID 174901322) is acetic acid;iron;propan-2-one.
What is the SMILES notation for acetic acid;iron;propan-2-one?
The canonical SMILES for acetic acid;iron;propan-2-one is CC(=O)O.CC(=O)O.CC(=O)O.CC(C)=O.[Fe].
What is the InChIKey of acetic acid;iron;propan-2-one?
The InChIKey is FOLHUURVYCUAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.3C2H4O2.Fe/c1-3(2)4;3*1-2(3)4;/h1-2H3;3*1H3,(H,3,4);.
What are the key properties of acetic acid;iron;propan-2-one?
acetic acid;iron;propan-2-one has a molecular weight of 294.08 g/mol, XLogP of 0.87, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;iron;propan-2-one is sourced from PubChem (CID 174901322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).