cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+)

C23H24FeO2 — CID 159070812

IUPACcyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+)
SMILESCc1cccc(C(=O)CCCCC([O-])=C2C=CC=C2)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C18H20O2.C5H5.Fe/c1-14-7-6-10-16(13-14)18(20)12-5-4-11-17(19)15-8-2-3-9-15;1-2-4-5-3-1;/h2-3,6-10,13,19H,4-5,11-12H2,1H3;1-5H;/q;-1;+2/p-1
InChIKeyQHXOUOKMRQVXQO-UHFFFAOYSA-M
MW388.29 g/mol
LogP4.88
Rot. Bonds6

About cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+)

cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+) (PubChem CID 159070812) has the molecular formula C23H24FeO2 and a molecular weight of 388.29 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+)
PubChem CID159070812
Molecular FormulaC23H24FeO2
Molecular Weight388.29 g/mol
Exact Mass388.11
IUPAC Namecyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+)
SMILESCc1cccc(C(=O)CCCCC([O-])=C2C=CC=C2)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C18H20O2.C5H5.Fe/c1-14-7-6-10-16(13-14)18(20)12-5-4-11-17(19)15-8-2-3-9-15;1-2-4-5-3-1;/h2-3,6-10,13,19H,4-5,11-12H2,1H3;1-5H;/q;-1;+2/p-1
InChIKeyQHXOUOKMRQVXQO-UHFFFAOYSA-M
XLogP4.88
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+) with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-(3-methylphenyl)-6-oxohexanoate
CID 146007506
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
1-(3-methylphenyl)butan-1-one
CID 4304992
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
3-(methylamino)-1-(3-methylphenyl)propan-1-one
CID 83695895
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
1-(3-methylphenyl)but-3-en-1-one
CID 61380184
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90363738

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+) (CID 159070812) is cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+) is Cc1cccc(C(=O)CCCCC([O-])=C2C=CC=C2)c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+)?
The InChIKey is QHXOUOKMRQVXQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20O2.C5H5.Fe/c1-14-7-6-10-16(13-14)18(20)12-5-4-11-17(19)15-8-2-3-9-15;1-2-4-5-3-1;/h2-3,6-10,13,19H,4-5,11-12H2,1H3;1-5H;/q;-1;+2/p-1.
What are the key properties of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+)?
cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+) has a molecular weight of 388.29 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+) is sourced from PubChem (CID 159070812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).