carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron

C15H21FeO7P — CID 11315546

IUPACcarbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron
SMILESCCOP(=O)(OCC)OC1=CCC(C)(C)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C12H21O4P.3CO.Fe/c1-5-14-17(13,15-6-2)16-11-7-9-12(3,4)10-8-11;3*1-2;/h7-9H,5-6,10H2,1-4H3;;;;
InChIKeyNQVOMFQLLSXGSL-UHFFFAOYSA-N
MW400.15 g/mol
LogP3.94
Rot. Bonds6

About carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron

carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron (PubChem CID 11315546) has the molecular formula C15H21FeO7P and a molecular weight of 400.15 g/mol. Its IUPAC name is carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron.

Molecular Properties

Compound Namecarbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron
PubChem CID11315546
Molecular FormulaC15H21FeO7P
Molecular Weight400.15 g/mol
Exact Mass400.04
IUPAC Namecarbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron
SMILESCCOP(=O)(OCC)OC1=CCC(C)(C)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C12H21O4P.3CO.Fe/c1-5-14-17(13,15-6-2)16-11-7-9-12(3,4)10-8-11;3*1-2;/h7-9H,5-6,10H2,1-4H3;;;;
InChIKeyNQVOMFQLLSXGSL-UHFFFAOYSA-N
XLogP3.94
TPSA104.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.15
LogP ≤ 53.94
H-Bond Donors ≤ 50
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

Carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron
CID 139240168
1,5-Cyclohexadien-1-yl dimethyl phosphate
CID 24976317
Sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate
CID 87702543
(1-Dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate
CID 88741502
[(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate
CID 139495312
(4,4-Dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate
CID 11315547
Carbon monoxide;6-diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol;iron
CID 11350092
6-Diethoxyphosphoryl-4,4-dimethylcyclohexa-1,5-dien-1-ol
CID 11350093
(4,4-Dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate
CID 12063519
Cyclohexa-1,5-dien-1-yl diethyl phosphate
CID 12063527
Diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate
CID 12063531
Diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate
CID 12063539

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron?
The IUPAC name of carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron (CID 11315546) is carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron.
What is the SMILES notation for carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron?
The canonical SMILES for carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron is CCOP(=O)(OCC)OC1=CCC(C)(C)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron?
The InChIKey is NQVOMFQLLSXGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O4P.3CO.Fe/c1-5-14-17(13,15-6-2)16-11-7-9-12(3,4)10-8-11;3*1-2;/h7-9H,5-6,10H2,1-4H3;;;;.
What are the key properties of carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron?
carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron has a molecular weight of 400.15 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron is sourced from PubChem (CID 11315546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).