carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron

C14H18FeO5 — CID 134899583

IUPACcarbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron
SMILESCCO[C@@H]1C=CC=C(C)[C@@H]1OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C11H18O2.3CO.Fe/c1-4-12-10-8-6-7-9(3)11(10)13-5-2;3*1-2;/h6-8,10-11H,4-5H2,1-3H3;;;;/t10-,11+;;;;/m1..../s1
InChIKeyOTUDLINJUNKZEL-XTJLUVPXSA-N
MW322.14 g/mol
LogP2.20
Rot. Bonds4

About carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron

carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron (PubChem CID 134899583) has the molecular formula C14H18FeO5 and a molecular weight of 322.14 g/mol. Its IUPAC name is carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron.

Molecular Properties

Compound Namecarbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron
PubChem CID134899583
Molecular FormulaC14H18FeO5
Molecular Weight322.14 g/mol
Exact Mass322.05
IUPAC Namecarbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron
SMILESCCO[C@@H]1C=CC=C(C)[C@@H]1OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C11H18O2.3CO.Fe/c1-4-12-10-8-6-7-9(3)11(10)13-5-2;3*1-2;/h6-8,10-11H,4-5H2,1-3H3;;;;/t10-,11+;;;;/m1..../s1
InChIKeyOTUDLINJUNKZEL-XTJLUVPXSA-N
XLogP2.20
TPSA78.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.20
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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Related Compounds

Benzene, dihydro-4-allyl-1,2-dimethoxy-
CID 3053286
Quinceoxepine
CID 131752304
2,3,6,7-Tetrahydro-4-methyl-2-((1E)-3-methyl-1,3-butadien-1-yl)oxepin
CID 14805464
(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 134888606
carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron
CID 134899788
carbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron
CID 134899789
[(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate
CID 54452049
1-Methyl-1,3-cyclohexadiene-5,6-diol diacetate
CID 572544
(2R,6R)-6-ethyl-5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyran
CID 11355996
(1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene
CID 134845349
(5R,6S)-5,6-dimethoxy-1-methylcyclohexa-1,3-diene
CID 134888610
(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene
CID 134888756

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron?
The IUPAC name of carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron (CID 134899583) is carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron.
What is the SMILES notation for carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron?
The canonical SMILES for carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron is CCO[C@@H]1C=CC=C(C)[C@@H]1OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron?
The InChIKey is OTUDLINJUNKZEL-XTJLUVPXSA-N. The full InChI is InChI=1S/C11H18O2.3CO.Fe/c1-4-12-10-8-6-7-9(3)11(10)13-5-2;3*1-2;/h6-8,10-11H,4-5H2,1-3H3;;;;/t10-,11+;;;;/m1..../s1.
What are the key properties of carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron?
carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron has a molecular weight of 322.14 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron is sourced from PubChem (CID 134899583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).