carbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid

C11H10FeO6 — CID 11415156

IUPACcarbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=CCCC(C(=O)O)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H10O3.3CO.Fe/c1-11-7-4-2-3-6(5-7)8(9)10;3*1-2;/h4-5H,2-3H2,1H3,(H,9,10);;;;
InChIKeySACMFKXJAPTYAW-UHFFFAOYSA-N
MW294.04 g/mol
LogP1.21
Rot. Bonds2

About carbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid

carbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 11415156) has the molecular formula C11H10FeO6 and a molecular weight of 294.04 g/mol. Its IUPAC name is carbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Namecarbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID11415156
Molecular FormulaC11H10FeO6
Molecular Weight294.04 g/mol
Exact Mass293.98
IUPAC Namecarbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=CCCC(C(=O)O)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H10O3.3CO.Fe/c1-11-7-4-2-3-6(5-7)8(9)10;3*1-2;/h4-5H,2-3H2,1H3,(H,9,10);;;;
InChIKeySACMFKXJAPTYAW-UHFFFAOYSA-N
XLogP1.21
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.04
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of carbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid (CID 11415156) is carbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for carbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for carbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid is COC1=CCCC(C(=O)O)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is SACMFKXJAPTYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.3CO.Fe/c1-11-7-4-2-3-6(5-7)8(9)10;3*1-2;/h4-5H,2-3H2,1H3,(H,9,10);;;;.
What are the key properties of carbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid?
carbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 294.04 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;3-methoxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 11415156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).