cyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid

C15H20FeO3-6 — CID 174931788

IUPACcyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CO.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.C4H6O2.CH4O.Fe/c2*1-2-4-5-3-1;1-3(2)4(5)6;1-2;/h2*1-5H;1H2,2H3,(H,5,6);2H,1H3;/q-5;-1;;;
InChIKeyJAUQBMBDKDJWIF-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.06
Rot. Bonds1

About cyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid

cyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid (PubChem CID 174931788) has the molecular formula C15H20FeO3-6 and a molecular weight of 304.17 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid
PubChem CID174931788
Molecular FormulaC15H20FeO3-6
Molecular Weight304.17 g/mol
Exact Mass304.08
IUPAC Namecyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CO.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.C4H6O2.CH4O.Fe/c2*1-2-4-5-3-1;1-3(2)4(5)6;1-2;/h2*1-5H;1H2,2H3,(H,5,6);2H,1H3;/q-5;-1;;;
InChIKeyJAUQBMBDKDJWIF-UHFFFAOYSA-N
XLogP3.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 cyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid?
The IUPAC name of cyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid (CID 174931788) is cyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid.
What is the SMILES notation for cyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid?
The canonical SMILES for cyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CO.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid?
The InChIKey is JAUQBMBDKDJWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.C4H6O2.CH4O.Fe/c2*1-2-4-5-3-1;1-3(2)4(5)6;1-2;/h2*1-5H;1H2,2H3,(H,5,6);2H,1H3;/q-5;-1;;;.
What are the key properties of cyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid?
cyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid has a molecular weight of 304.17 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopentane;iron;methanol;2-methylprop-2-enoic acid is sourced from PubChem (CID 174931788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).