1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron

C15H18FeO-6 — CID 174262271

IUPAC1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron
SMILESCC(C)(C)C(=O)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C10H13O.C5H5.Fe/c1-10(2,3)9(11)8-6-4-5-7-8;1-2-4-5-3-1;/h4-7H,1-3H3;1-5H;/q-1;-5;
InChIKeyCZJHUWLLNJLTPN-UHFFFAOYSA-N
MW270.15 g/mol
LogP4.04
Rot. Bonds1

About 1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron

1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron (PubChem CID 174262271) has the molecular formula C15H18FeO-6 and a molecular weight of 270.15 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron.

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron
PubChem CID174262271
Molecular FormulaC15H18FeO-6
Molecular Weight270.15 g/mol
Exact Mass270.07
IUPAC Name1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron
SMILESCC(C)(C)C(=O)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C10H13O.C5H5.Fe/c1-10(2,3)9(11)8-6-4-5-7-8;1-2-4-5-3-1;/h4-7H,1-3H3;1-5H;/q-1;-5;
InChIKeyCZJHUWLLNJLTPN-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 54.04
H-Bond Donors ≤ 50
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 1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron?
The IUPAC name of 1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron (CID 174262271) is 1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron.
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron is CC(C)(C)C(=O)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron?
The InChIKey is CZJHUWLLNJLTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O.C5H5.Fe/c1-10(2,3)9(11)8-6-4-5-7-8;1-2-4-5-3-1;/h4-7H,1-3H3;1-5H;/q-1;-5;.
What are the key properties of 1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron?
1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron has a molecular weight of 270.15 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropan-1-one;cyclopentane;iron is sourced from PubChem (CID 174262271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).