pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron

C30H48FeO12 — CID 176885193

IUPACpentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
SMILESCC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(\C)O.[Fe]
InChIInChI=1S/6C5H8O2.Fe/c6*1-4(6)3-5(2)7;/h6*3,6H,1-2H3;/b4-3+;5*4-3-;
InChIKeyODGROIBKESWYNP-UVMYGTSZSA-N
MW656.55 g/mol
LogP6.22
Rot. Bonds6

About pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron

pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron (PubChem CID 176885193) has the molecular formula C30H48FeO12 and a molecular weight of 656.55 g/mol. Its IUPAC name is pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron.

Molecular Properties

Compound Namepentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
PubChem CID176885193
Molecular FormulaC30H48FeO12
Molecular Weight656.55 g/mol
Exact Mass656.25
IUPAC Namepentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
SMILESCC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(\C)O.[Fe]
InChIInChI=1S/6C5H8O2.Fe/c6*1-4(6)3-5(2)7;/h6*3,6H,1-2H3;/b4-3+;5*4-3-;
InChIKeyODGROIBKESWYNP-UVMYGTSZSA-N
XLogP6.22
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500656.55
LogP ≤ 56.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tris(4-hydroxypent-3-en-2-one);thulium
CID 175647568
hafnium;tetrakis((E)-4-hydroxypent-3-en-2-one)
CID 53393529
hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
CID 11330624
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
cobalt;tris((E)-4-hydroxypent-3-en-2-one)
CID 11100361
bis((Z)-4-hydroxypent-3-en-2-one);rhodium
CID 11358512
CID 6826582
CID 6826582
CID 10892468
CID 10892468
4-hydroxypent-3-en-2-one;titanium
CID 162678859
tris((Z)-4-hydroxypent-3-en-2-one);manganese(3+)
CID 6477710
bis((Z)-4-hydroxypent-3-en-2-one);nickel
CID 5359853
tris((Z)-4-hydroxypent-3-en-2-one);thulium
CID 131701275

Frequently Asked Questions

What is the IUPAC name of pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron?
The IUPAC name of pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron (CID 176885193) is pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron.
What is the SMILES notation for pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron?
The canonical SMILES for pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron is CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(\C)O.[Fe].
What is the InChIKey of pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron?
The InChIKey is ODGROIBKESWYNP-UVMYGTSZSA-N. The full InChI is InChI=1S/6C5H8O2.Fe/c6*1-4(6)3-5(2)7;/h6*3,6H,1-2H3;/b4-3+;5*4-3-;.
What are the key properties of pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron?
pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron has a molecular weight of 656.55 g/mol, XLogP of 6.22, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron is sourced from PubChem (CID 176885193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).