2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron

C13H16FeO-6 — CID 87578693

IUPAC2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron
SMILESCC(C)(O)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C8H11O.C5H5.Fe/c1-8(2,9)7-5-3-4-6-7;1-2-4-5-3-1;/h3-6,9H,1-2H3;1-5H;/q-1;-5;
InChIKeyNQGZEZIMJFGBJU-UHFFFAOYSA-N
MW244.11 g/mol
LogP3.04
Rot. Bonds1

About 2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron

2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron (PubChem CID 87578693) has the molecular formula C13H16FeO-6 and a molecular weight of 244.11 g/mol. Its IUPAC name is 2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron.

Molecular Properties

Compound Name2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron
PubChem CID87578693
Molecular FormulaC13H16FeO-6
Molecular Weight244.11 g/mol
Exact Mass244.06
IUPAC Name2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron
SMILESCC(C)(O)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C8H11O.C5H5.Fe/c1-8(2,9)7-5-3-4-6-7;1-2-4-5-3-1;/h3-6,9H,1-2H3;1-5H;/q-1;-5;
InChIKeyNQGZEZIMJFGBJU-UHFFFAOYSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron?
The IUPAC name of 2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron (CID 87578693) is 2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron.
What is the SMILES notation for 2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron?
The canonical SMILES for 2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron is CC(C)(O)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron?
The InChIKey is NQGZEZIMJFGBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O.C5H5.Fe/c1-8(2,9)7-5-3-4-6-7;1-2-4-5-3-1;/h3-6,9H,1-2H3;1-5H;/q-1;-5;.
What are the key properties of 2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron?
2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron has a molecular weight of 244.11 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-2,4-dien-1-ylpropan-2-ol;cyclopentane;iron is sourced from PubChem (CID 87578693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).