carbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron

C16H16FeO4 — CID 10958407

IUPACcarbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron
SMILESO=C(CCC1=CC=C1)C1=CCCCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H16O.3CO.Fe/c14-13(10-9-11-5-4-6-11)12-7-2-1-3-8-12;3*1-2;/h4-7H,1-3,8-10H2;;;;
InChIKeyKFXGWJXWHSSOAX-UHFFFAOYSA-N
MW328.14 g/mol
LogP3.22
Rot. Bonds4

About carbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron

carbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron (PubChem CID 10958407) has the molecular formula C16H16FeO4 and a molecular weight of 328.14 g/mol. Its IUPAC name is carbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron.

Molecular Properties

Compound Namecarbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron
PubChem CID10958407
Molecular FormulaC16H16FeO4
Molecular Weight328.14 g/mol
Exact Mass328.04
IUPAC Namecarbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron
SMILESO=C(CCC1=CC=C1)C1=CCCCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H16O.3CO.Fe/c14-13(10-9-11-5-4-6-11)12-7-2-1-3-8-12;3*1-2;/h4-7H,1-3,8-10H2;;;;
InChIKeyKFXGWJXWHSSOAX-UHFFFAOYSA-N
XLogP3.22
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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

3-amino-1-(cyclohepten-1-yl)propan-1-one
CID 106655124
1-(cyclohexen-1-yl)-4-hydroxybutan-1-one
CID 106677690
1-(cyclohexen-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62078293
1-(cyclohexen-1-yl)hex-5-en-1-one
CID 15531059
1-(cyclohepten-1-yl)-3-(2-methylphenyl)propan-1-one
CID 106656000
1-(cyclohexen-1-yl)-3-pyridin-3-ylpropan-1-one
CID 106656072
1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one
CID 103450590
1-(cyclohepten-1-yl)-4-methoxy-4-methylpentan-1-one
CID 103450416
1-(cyclohexen-1-yl)-4-thiophen-2-ylbutan-1-one
CID 106656095
5-amino-1-(cycloocten-1-yl)hexan-1-one
CID 106655703
1-(cyclopenten-1-yl)-5,5,5-trifluoropentan-1-one
CID 103448187
1-(cyclopenten-1-yl)tridecan-1-one
CID 103448100

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron?
The IUPAC name of carbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron (CID 10958407) is carbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron.
What is the SMILES notation for carbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron?
The canonical SMILES for carbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron is O=C(CCC1=CC=C1)C1=CCCCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron?
The InChIKey is KFXGWJXWHSSOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O.3CO.Fe/c14-13(10-9-11-5-4-6-11)12-7-2-1-3-8-12;3*1-2;/h4-7H,1-3,8-10H2;;;;.
What are the key properties of carbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron?
carbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron has a molecular weight of 328.14 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;3-(cyclobutadienyl)-1-(cyclohexen-1-yl)propan-1-one;iron is sourced from PubChem (CID 10958407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).