carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron

C15H21FeO7P — CID 11350092

IUPACcarbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron
SMILESCCOP(=O)(OCC)C1=CC(C)(C)CC=C1O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C12H21O4P.3CO.Fe/c1-5-15-17(14,16-6-2)11-9-12(3,4)8-7-10(11)13;3*1-2;/h7,9,13H,5-6,8H2,1-4H3;;;;
InChIKeyPESMICWAJTWVIJ-UHFFFAOYSA-N
MW400.15 g/mol
LogP3.89
Rot. Bonds5

About carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron

carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron (PubChem CID 11350092) has the molecular formula C15H21FeO7P and a molecular weight of 400.15 g/mol. Its IUPAC name is carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron.

Molecular Properties

Compound Namecarbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron
PubChem CID11350092
Molecular FormulaC15H21FeO7P
Molecular Weight400.15 g/mol
Exact Mass400.04
IUPAC Namecarbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron
SMILESCCOP(=O)(OCC)C1=CC(C)(C)CC=C1O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C12H21O4P.3CO.Fe/c1-5-15-17(14,16-6-2)11-9-12(3,4)8-7-10(11)13;3*1-2;/h7,9,13H,5-6,8H2,1-4H3;;;;
InChIKeyPESMICWAJTWVIJ-UHFFFAOYSA-N
XLogP3.89
TPSA115.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.15
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1-Dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate
CID 88741502
Carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron
CID 11315546
(4,4-Dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate
CID 11315547
6-Diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol
CID 11350093
6-Di(propan-2-yloxy)phosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol
CID 12063514
6-Diethoxyphosphorylcyclohexa-1,5-dien-1-ol
CID 12063529
6-Diethoxyphosphoryl-5-methylcyclohexa-1,5-dien-1-ol
CID 12063533
6-Diethoxyphosphoryl-3,5-dimethylcyclohexa-1,5-dien-1-ol
CID 12063537
6-Diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol
CID 12063541
(3,3-Dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate
CID 102268064

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron?
The IUPAC name of carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron (CID 11350092) is carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron.
What is the SMILES notation for carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron?
The canonical SMILES for carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron is CCOP(=O)(OCC)C1=CC(C)(C)CC=C1O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron?
The InChIKey is PESMICWAJTWVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O4P.3CO.Fe/c1-5-15-17(14,16-6-2)11-9-12(3,4)8-7-10(11)13;3*1-2;/h7,9,13H,5-6,8H2,1-4H3;;;;.
What are the key properties of carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron?
carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron has a molecular weight of 400.15 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron is sourced from PubChem (CID 11350092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).