carbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron

C12H14FeO5 — CID 134888642

IUPACcarbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron
SMILESCOC1=CC[C@@H](C)C(OC)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C9H14O2.3CO.Fe/c1-7-4-5-8(10-2)6-9(7)11-3;3*1-2;/h5-7H,4H2,1-3H3;;;;/t7-;;;;/m1..../s1
InChIKeyFXLRAJMQKSOEHR-GITXNKFESA-N
MW294.08 g/mol
LogP1.97
Rot. Bonds2

About carbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron

carbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron (PubChem CID 134888642) has the molecular formula C12H14FeO5 and a molecular weight of 294.08 g/mol. Its IUPAC name is carbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron.

Molecular Properties

Compound Namecarbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron
PubChem CID134888642
Molecular FormulaC12H14FeO5
Molecular Weight294.08 g/mol
Exact Mass294.02
IUPAC Namecarbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron
SMILESCOC1=CC[C@@H](C)C(OC)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C9H14O2.3CO.Fe/c1-7-4-5-8(10-2)6-9(7)11-3;3*1-2;/h5-7H,4H2,1-3H3;;;;/t7-;;;;/m1..../s1
InChIKeyFXLRAJMQKSOEHR-GITXNKFESA-N
XLogP1.97
TPSA78.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.08
LogP ≤ 51.97
H-Bond Donors ≤ 50
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;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron?
The IUPAC name of carbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron (CID 134888642) is carbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron.
What is the SMILES notation for carbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron?
The canonical SMILES for carbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron is COC1=CC[C@@H](C)C(OC)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron?
The InChIKey is FXLRAJMQKSOEHR-GITXNKFESA-N. The full InChI is InChI=1S/C9H14O2.3CO.Fe/c1-7-4-5-8(10-2)6-9(7)11-3;3*1-2;/h5-7H,4H2,1-3H3;;;;/t7-;;;;/m1..../s1.
What are the key properties of carbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron?
carbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron has a molecular weight of 294.08 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;(6R)-1,3-dimethoxy-6-methylcyclohexa-1,3-diene;iron is sourced from PubChem (CID 134888642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).