iron;2-methylpropane;propyl acetate

C9H19FeO2- — CID 160750759

IUPACiron;2-methylpropane;propyl acetate
SMILESCCCOC(C)=O.C[C-](C)C.[Fe]
InChIInChI=1S/C5H10O2.C4H9.Fe/c1-3-4-7-5(2)6;1-4(2)3;/h3-4H2,1-2H3;1-3H3;/q;-1;
InChIKeyBJJDOIWCQNUVHX-UHFFFAOYSA-N
MW215.09 g/mol
LogP2.58
Rot. Bonds2

About iron;2-methylpropane;propyl acetate

iron;2-methylpropane;propyl acetate (PubChem CID 160750759) has the molecular formula C9H19FeO2- and a molecular weight of 215.09 g/mol. Its IUPAC name is iron;2-methylpropane;propyl acetate.

Molecular Properties

Compound Nameiron;2-methylpropane;propyl acetate
PubChem CID160750759
Molecular FormulaC9H19FeO2-
Molecular Weight215.09 g/mol
Exact Mass215.07
IUPAC Nameiron;2-methylpropane;propyl acetate
SMILESCCCOC(C)=O.C[C-](C)C.[Fe]
InChIInChI=1S/C5H10O2.C4H9.Fe/c1-3-4-7-5(2)6;1-4(2)3;/h3-4H2,1-2H3;1-3H3;/q;-1;
InChIKeyBJJDOIWCQNUVHX-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl acetate;hydrate
CID 122690555
propan-1-ol;propyl acetate;hydrate
CID 158673261
octane;propyl acetate
CID 174786724
1,4-dioxane;propyl acetate
CID 175904489
ethane-1,2-diol;ethoxyethane;propyl acetate
CID 87069783
2-acetyloxyethyl acetate;hexane
CID 137406148
2-butoxyethyl acetate;propyl acetate
CID 19764185
CID 159701402
CID 159701402
CID 159328585
CID 159328585
CID 87429945
CID 87429945
4-propylperoxybutyl acetate
CID 151563816
2-acetyloxyethyl acetate;silyl acetate
CID 173024816

Frequently Asked Questions

What is the IUPAC name of iron;2-methylpropane;propyl acetate?
The IUPAC name of iron;2-methylpropane;propyl acetate (CID 160750759) is iron;2-methylpropane;propyl acetate.
What is the SMILES notation for iron;2-methylpropane;propyl acetate?
The canonical SMILES for iron;2-methylpropane;propyl acetate is CCCOC(C)=O.C[C-](C)C.[Fe].
What is the InChIKey of iron;2-methylpropane;propyl acetate?
The InChIKey is BJJDOIWCQNUVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C4H9.Fe/c1-3-4-7-5(2)6;1-4(2)3;/h3-4H2,1-2H3;1-3H3;/q;-1;.
What are the key properties of iron;2-methylpropane;propyl acetate?
iron;2-methylpropane;propyl acetate has a molecular weight of 215.09 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron;2-methylpropane;propyl acetate is sourced from PubChem (CID 160750759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).