carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron

C18H18FeO7 — CID 134888222

IUPACcarbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron
SMILESCC1(C)OC(=O)C(=CCCCCC2=CC=C2)C(=O)O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H18O4.3CO.Fe/c1-15(2)18-13(16)12(14(17)19-15)10-5-3-4-7-11-8-6-9-11;3*1-2;/h6,8-10H,3-5,7H2,1-2H3;;;;
InChIKeyCCJCUHLPUAXSQE-UHFFFAOYSA-N
MW402.18 g/mol
LogP2.69
Rot. Bonds5

About carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron

carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron (PubChem CID 134888222) has the molecular formula C18H18FeO7 and a molecular weight of 402.18 g/mol. Its IUPAC name is carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron.

Molecular Properties

Compound Namecarbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron
PubChem CID134888222
Molecular FormulaC18H18FeO7
Molecular Weight402.18 g/mol
Exact Mass402.04
IUPAC Namecarbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron
SMILESCC1(C)OC(=O)C(=CCCCCC2=CC=C2)C(=O)O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H18O4.3CO.Fe/c1-15(2)18-13(16)12(14(17)19-15)10-5-3-4-7-11-8-6-9-11;3*1-2;/h6,8-10H,3-5,7H2,1-2H3;;;;
InChIKeyCCJCUHLPUAXSQE-UHFFFAOYSA-N
XLogP2.69
TPSA112.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.18
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione
CID 56666523
CID 134971871
CID 134971871
2,2-Dimethyl-5-(4-methylpent-3-en-2-ylidene)-1,3-dioxane-4,6-dione
CID 54302564
5-[(1E,3E)-5-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate
CID 58282962
5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate
CID 58282964
5-[(E)-3-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate
CID 59079279
5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 90907354
2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione
CID 118566207
5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 123853347
2,2-Dimethyl-5-pentylidene-1,3-dioxane-4,6-dione
CID 137540924
5-[4-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 164108663
CID 11617046
CID 11617046

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron?
The IUPAC name of carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron (CID 134888222) is carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron.
What is the SMILES notation for carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron?
The canonical SMILES for carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron is CC1(C)OC(=O)C(=CCCCCC2=CC=C2)C(=O)O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron?
The InChIKey is CCJCUHLPUAXSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4.3CO.Fe/c1-15(2)18-13(16)12(14(17)19-15)10-5-3-4-7-11-8-6-9-11;3*1-2;/h6,8-10H,3-5,7H2,1-2H3;;;;.
What are the key properties of carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron?
carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron has a molecular weight of 402.18 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron is sourced from PubChem (CID 134888222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).