tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron

C27H45FeN3O9 — CID 147842823

IUPACtris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron
SMILESCC(=O)C=C(O)N1CCC(O)CC1.CC(=O)C=C(O)N1CCC(O)CC1.CC(=O)C=C(O)N1CCC(O)CC1.[Fe]
InChIInChI=1S/3C9H15NO3.Fe/c3*1-7(11)6-9(13)10-4-2-8(12)3-5-10;/h3*6,8,12-13H,2-5H2,1H3;
InChIKeyOHCLMEBQGUOCDD-UHFFFAOYSA-N
MW611.51 g/mol
LogP1.29
Rot. Bonds6

About tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron

tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron (PubChem CID 147842823) has the molecular formula C27H45FeN3O9 and a molecular weight of 611.51 g/mol. Its IUPAC name is tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron.

Molecular Properties

Compound Nametris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron
PubChem CID147842823
Molecular FormulaC27H45FeN3O9
Molecular Weight611.51 g/mol
Exact Mass611.25
IUPAC Nametris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron
SMILESCC(=O)C=C(O)N1CCC(O)CC1.CC(=O)C=C(O)N1CCC(O)CC1.CC(=O)C=C(O)N1CCC(O)CC1.[Fe]
InChIInChI=1S/3C9H15NO3.Fe/c3*1-7(11)6-9(13)10-4-2-8(12)3-5-10;/h3*6,8,12-13H,2-5H2,1H3;
InChIKeyOHCLMEBQGUOCDD-UHFFFAOYSA-N
XLogP1.29
TPSA182.31 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.51
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron?
The IUPAC name of tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron (CID 147842823) is tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron.
What is the SMILES notation for tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron?
The canonical SMILES for tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron is CC(=O)C=C(O)N1CCC(O)CC1.CC(=O)C=C(O)N1CCC(O)CC1.CC(=O)C=C(O)N1CCC(O)CC1.[Fe].
What is the InChIKey of tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron?
The InChIKey is OHCLMEBQGUOCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H15NO3.Fe/c3*1-7(11)6-9(13)10-4-2-8(12)3-5-10;/h3*6,8,12-13H,2-5H2,1H3;.
What are the key properties of tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron?
tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron has a molecular weight of 611.51 g/mol, XLogP of 1.29, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron is sourced from PubChem (CID 147842823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).