carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron

C16H20FeO7 — CID 11728608

IUPACcarbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron
SMILESC=C(C)/C=C\C(C)C(C)(C(=O)OC)C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H20O4.3CO.Fe/c1-9(2)7-8-10(3)13(4,11(14)16-5)12(15)17-6;3*1-2;/h7-8,10H,1H2,2-6H3;;;;/b8-7-;;;;
InChIKeyPROMLRNWQLQARV-LIIRSGIESA-N
MW380.17 g/mol
LogP1.99
Rot. Bonds5

About carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron

carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron (PubChem CID 11728608) has the molecular formula C16H20FeO7 and a molecular weight of 380.17 g/mol. Its IUPAC name is carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron.

Molecular Properties

Compound Namecarbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron
PubChem CID11728608
Molecular FormulaC16H20FeO7
Molecular Weight380.17 g/mol
Exact Mass380.06
IUPAC Namecarbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron
SMILESC=C(C)/C=C\C(C)C(C)(C(=O)OC)C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H20O4.3CO.Fe/c1-9(2)7-8-10(3)13(4,11(14)16-5)12(15)17-6;3*1-2;/h7-8,10H,1H2,2-6H3;;;;/b8-7-;;;;
InChIKeyPROMLRNWQLQARV-LIIRSGIESA-N
XLogP1.99
TPSA112.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.17
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron?
The IUPAC name of carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron (CID 11728608) is carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron.
What is the SMILES notation for carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron?
The canonical SMILES for carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron is C=C(C)/C=C\C(C)C(C)(C(=O)OC)C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron?
The InChIKey is PROMLRNWQLQARV-LIIRSGIESA-N. The full InChI is InChI=1S/C13H20O4.3CO.Fe/c1-9(2)7-8-10(3)13(4,11(14)16-5)12(15)17-6;3*1-2;/h7-8,10H,1H2,2-6H3;;;;/b8-7-;;;;.
What are the key properties of carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron?
carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron has a molecular weight of 380.17 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron is sourced from PubChem (CID 11728608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).