carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron

C15H12FeO5 — CID 10892788

IUPACcarbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron
SMILESCCOC(=C=O)/C=C/c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C12H12O2.3CO.Fe/c1-2-14-12(10-13)9-8-11-6-4-3-5-7-11;3*1-2;/h3-9H,2H2,1H3;;;;/b9-8+;;;;
InChIKeySOHYRQXYPNTQHI-HUMMXKGPSA-N
MW328.10 g/mol
LogP2.34
Rot. Bonds4

About carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron

carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron (PubChem CID 10892788) has the molecular formula C15H12FeO5 and a molecular weight of 328.10 g/mol. Its IUPAC name is carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron.

Molecular Properties

Compound Namecarbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron
PubChem CID10892788
Molecular FormulaC15H12FeO5
Molecular Weight328.10 g/mol
Exact Mass328.00
IUPAC Namecarbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron
SMILESCCOC(=C=O)/C=C/c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C12H12O2.3CO.Fe/c1-2-14-12(10-13)9-8-11-6-4-3-5-7-11;3*1-2;/h3-9H,2H2,1H3;;;;/b9-8+;;;;
InChIKeySOHYRQXYPNTQHI-HUMMXKGPSA-N
XLogP2.34
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.10
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-phenylbuta-1,3-dien-1-one;carbon monoxide;iron
CID 85358331
[(E)-1-ethoxy-3-phenylprop-2-enylidene]manganese
CID 11121228
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
[(1Z,3E)-2-ethoxy-4-phenylbuta-1,3-dienyl]-trimethylsilane
CID 134993692
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl carbamate;stilbene
CID 175156091
ethyl acetate;stilbene
CID 159556390
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron?
The IUPAC name of carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron (CID 10892788) is carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron.
What is the SMILES notation for carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron?
The canonical SMILES for carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron is CCOC(=C=O)/C=C/c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron?
The InChIKey is SOHYRQXYPNTQHI-HUMMXKGPSA-N. The full InChI is InChI=1S/C12H12O2.3CO.Fe/c1-2-14-12(10-13)9-8-11-6-4-3-5-7-11;3*1-2;/h3-9H,2H2,1H3;;;;/b9-8+;;;;.
What are the key properties of carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron?
carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron has a molecular weight of 328.10 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;(3E)-2-ethoxy-4-phenylbuta-1,3-dien-1-one;iron is sourced from PubChem (CID 10892788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).