carbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one

C17H20FeO5 — CID 134900037

IUPACcarbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one
SMILESCOC1=CC[C@@](C)(C2(C)CCCC2=O)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H20O2.3CO.Fe/c1-13(9-6-11(16-3)7-10-13)14(2)8-4-5-12(14)15;3*1-2;/h6-7,9H,4-5,8,10H2,1-3H3;;;;/t13-,14?;;;;/m0..../s1
InChIKeyPHUUOLQDXODQSQ-FPLHLWOLSA-N
MW360.19 g/mol
LogP3.13
Rot. Bonds2

About carbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one

carbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one (PubChem CID 134900037) has the molecular formula C17H20FeO5 and a molecular weight of 360.19 g/mol. Its IUPAC name is carbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Namecarbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one
PubChem CID134900037
Molecular FormulaC17H20FeO5
Molecular Weight360.19 g/mol
Exact Mass360.07
IUPAC Namecarbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one
SMILESCOC1=CC[C@@](C)(C2(C)CCCC2=O)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H20O2.3CO.Fe/c1-13(9-6-11(16-3)7-10-13)14(2)8-4-5-12(14)15;3*1-2;/h6-7,9H,4-5,8,10H2,1-3H3;;;;/t13-,14?;;;;/m0..../s1
InChIKeyPHUUOLQDXODQSQ-FPLHLWOLSA-N
XLogP3.13
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.13
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;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one?
The IUPAC name of carbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one (CID 134900037) is carbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one.
What is the SMILES notation for carbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one?
The canonical SMILES for carbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one is COC1=CC[C@@](C)(C2(C)CCCC2=O)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one?
The InChIKey is PHUUOLQDXODQSQ-FPLHLWOLSA-N. The full InChI is InChI=1S/C14H20O2.3CO.Fe/c1-13(9-6-11(16-3)7-10-13)14(2)8-4-5-12(14)15;3*1-2;/h6-7,9H,4-5,8,10H2,1-3H3;;;;/t13-,14?;;;;/m0..../s1.
What are the key properties of carbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one?
carbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one has a molecular weight of 360.19 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;2-[(1R)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 134900037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).