bis(butan-2-yl(ethyl)phosphinic acid);iron

C12H30FeO4P2 — CID 157342521

IUPACbis(butan-2-yl(ethyl)phosphinic acid);iron
SMILESCCC(C)P(=O)(O)CC.CCC(C)P(=O)(O)CC.[Fe]
InChIInChI=1S/2C6H15O2P.Fe/c2*1-4-6(3)9(7,8)5-2;/h2*6H,4-5H2,1-3H3,(H,7,8);
InChIKeyBGOISCAGHHJFIN-UHFFFAOYSA-N
MW356.16 g/mol
LogP4.15
Rot. Bonds6

About bis(butan-2-yl(ethyl)phosphinic acid);iron

bis(butan-2-yl(ethyl)phosphinic acid);iron (PubChem CID 157342521) has the molecular formula C12H30FeO4P2 and a molecular weight of 356.16 g/mol. Its IUPAC name is bis(butan-2-yl(ethyl)phosphinic acid);iron.

Molecular Properties

Compound Namebis(butan-2-yl(ethyl)phosphinic acid);iron
PubChem CID157342521
Molecular FormulaC12H30FeO4P2
Molecular Weight356.16 g/mol
Exact Mass356.10
IUPAC Namebis(butan-2-yl(ethyl)phosphinic acid);iron
SMILESCCC(C)P(=O)(O)CC.CCC(C)P(=O)(O)CC.[Fe]
InChIInChI=1S/2C6H15O2P.Fe/c2*1-4-6(3)9(7,8)5-2;/h2*6H,4-5H2,1-3H3,(H,7,8);
InChIKeyBGOISCAGHHJFIN-UHFFFAOYSA-N
XLogP4.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl(propyl)phosphinic acid
CID 87395468
3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid
CID 46216498
(2-amino-2-hydroxyiminoethyl)-butan-2-ylphosphinic acid
CID 167433551
butan-2-ylphosphonic acid;phosphonoformic acid
CID 159567547
(3-amino-3-hydroxyiminopropyl)-butan-2-ylphosphinic acid
CID 167433576
ethyl(trimethyl)phosphanium;methylphosphonic acid;hydroiodide
CID 175282651
[(1S)-1-aminopropyl]phosphonic acid
CID 6994862
1-chlorobutyl(ethyl)phosphinic acid
CID 174861261
diethylphosphinic acid
CID 123698390
ethylphosphonic acid;phosphoric acid
CID 87124135
ethylphosphonic acid;zirconium
CID 161117919
3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol
CID 161354950

Frequently Asked Questions

What is the IUPAC name of bis(butan-2-yl(ethyl)phosphinic acid);iron?
The IUPAC name of bis(butan-2-yl(ethyl)phosphinic acid);iron (CID 157342521) is bis(butan-2-yl(ethyl)phosphinic acid);iron.
What is the SMILES notation for bis(butan-2-yl(ethyl)phosphinic acid);iron?
The canonical SMILES for bis(butan-2-yl(ethyl)phosphinic acid);iron is CCC(C)P(=O)(O)CC.CCC(C)P(=O)(O)CC.[Fe].
What is the InChIKey of bis(butan-2-yl(ethyl)phosphinic acid);iron?
The InChIKey is BGOISCAGHHJFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15O2P.Fe/c2*1-4-6(3)9(7,8)5-2;/h2*6H,4-5H2,1-3H3,(H,7,8);.
What are the key properties of bis(butan-2-yl(ethyl)phosphinic acid);iron?
bis(butan-2-yl(ethyl)phosphinic acid);iron has a molecular weight of 356.16 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-2-yl(ethyl)phosphinic acid);iron is sourced from PubChem (CID 157342521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).