carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate

C11H10FeO5 — CID 12921736

IUPACcarbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate
SMILESC=CC(=C)/C=C/C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H10O2.3CO.Fe/c1-4-7(2)5-6-8(9)10-3;3*1-2;/h4-6H,1-2H2,3H3;;;;/b6-5+;;;;
InChIKeyTVWMGNPFZOIANG-WPYDVODASA-N
MW278.04 g/mol
LogP1.34
Rot. Bonds3

About carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate

carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate (PubChem CID 12921736) has the molecular formula C11H10FeO5 and a molecular weight of 278.04 g/mol. Its IUPAC name is carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate.

Molecular Properties

Compound Namecarbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate
PubChem CID12921736
Molecular FormulaC11H10FeO5
Molecular Weight278.04 g/mol
Exact Mass277.99
IUPAC Namecarbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate
SMILESC=CC(=C)/C=C/C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H10O2.3CO.Fe/c1-4-7(2)5-6-8(9)10-3;3*1-2;/h4-6H,1-2H2,3H3;;;;/b6-5+;;;;
InChIKeyTVWMGNPFZOIANG-WPYDVODASA-N
XLogP1.34
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.04
LogP ≤ 51.34
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Bixin
CID 5281226
1-Methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-eicosanonaenedioate
CID 6376436
Ethyl 2,4,7-decatrienoate
CID 3018771
2-Hexenoic acid, 2-methyl-, methyl ester, (2E)-
CID 5364816
2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, dimethyl ester, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-
CID 14413719
Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate
CID 131751235
Dimethylcrocetin
CID 5316132
(2E,4E,6Z)-Methyl deca-2,4,6-trienoate
CID 11052245
methyl (2E,4Z,6Z)-2,4,6-decatrienoate
CID 11745232
formyl 2Z,4E,6Z-decatrienoate
CID 12180841
Ethyl 2,4,7-decatrienoate, (2E,4Z,7Z)-
CID 71587513
cis-Methylbixin
CID 9953290

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate?
The IUPAC name of carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate (CID 12921736) is carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate.
What is the SMILES notation for carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate?
The canonical SMILES for carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate is C=CC(=C)/C=C/C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate?
The InChIKey is TVWMGNPFZOIANG-WPYDVODASA-N. The full InChI is InChI=1S/C8H10O2.3CO.Fe/c1-4-7(2)5-6-8(9)10-3;3*1-2;/h4-6H,1-2H2,3H3;;;;/b6-5+;;;;.
What are the key properties of carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate?
carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate has a molecular weight of 278.04 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;methyl (2E)-4-methylidenehexa-2,5-dienoate is sourced from PubChem (CID 12921736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).