4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron

C15H16FeO3-6 — CID 88825601

IUPAC4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron
SMILESCC(CC(=O)[c-]1cccc1)C(=O)O.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C10H11O3.C5H5.Fe/c1-7(10(12)13)6-9(11)8-4-2-3-5-8;1-2-4-5-3-1;/h2-5,7H,6H2,1H3,(H,12,13);1-5H;/q-1;-5;
InChIKeyODEAZCBVTDSXRV-UHFFFAOYSA-N
MW300.14 g/mol
LogP3.10
Rot. Bonds4

About 4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron

4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron (PubChem CID 88825601) has the molecular formula C15H16FeO3-6 and a molecular weight of 300.14 g/mol. Its IUPAC name is 4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron.

Molecular Properties

Compound Name4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron
PubChem CID88825601
Molecular FormulaC15H16FeO3-6
Molecular Weight300.14 g/mol
Exact Mass300.05
IUPAC Name4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron
SMILESCC(CC(=O)[c-]1cccc1)C(=O)O.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C10H11O3.C5H5.Fe/c1-7(10(12)13)6-9(11)8-4-2-3-5-8;1-2-4-5-3-1;/h2-5,7H,6H2,1H3,(H,12,13);1-5H;/q-1;-5;
InChIKeyODEAZCBVTDSXRV-UHFFFAOYSA-N
XLogP3.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron?
The IUPAC name of 4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron (CID 88825601) is 4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron.
What is the SMILES notation for 4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron?
The canonical SMILES for 4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron is CC(CC(=O)[c-]1cccc1)C(=O)O.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron?
The InChIKey is ODEAZCBVTDSXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11O3.C5H5.Fe/c1-7(10(12)13)6-9(11)8-4-2-3-5-8;1-2-4-5-3-1;/h2-5,7H,6H2,1H3,(H,12,13);1-5H;/q-1;-5;.
What are the key properties of 4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron?
4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron has a molecular weight of 300.14 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopenta-2,4-dien-1-yl-2-methyl-4-oxobutanoic acid;cyclopentane;iron is sourced from PubChem (CID 88825601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).