carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron

C13H14FeO7 — CID 10925775

IUPACcarbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron
SMILESC=C(C)/C=C/C(C(=O)OC)C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C10H14O4.3CO.Fe/c1-7(2)5-6-8(9(11)13-3)10(12)14-4;3*1-2;/h5-6,8H,1H2,2-4H3;;;;/b6-5+;;;;
InChIKeyZVJHFEYCJDOKAH-WPYDVODASA-N
MW338.09 g/mol
LogP0.97
Rot. Bonds4

About carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron

carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron (PubChem CID 10925775) has the molecular formula C13H14FeO7 and a molecular weight of 338.09 g/mol. Its IUPAC name is carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron.

Molecular Properties

Compound Namecarbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron
PubChem CID10925775
Molecular FormulaC13H14FeO7
Molecular Weight338.09 g/mol
Exact Mass338.01
IUPAC Namecarbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron
SMILESC=C(C)/C=C/C(C(=O)OC)C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C10H14O4.3CO.Fe/c1-7(2)5-6-8(9(11)13-3)10(12)14-4;3*1-2;/h5-6,8H,1H2,2-4H3;;;;/b6-5+;;;;
InChIKeyZVJHFEYCJDOKAH-WPYDVODASA-N
XLogP0.97
TPSA112.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 50.97
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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Related Compounds

dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
CID 14737677
dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate
CID 11728609
methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate
CID 15491388
2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid
CID 4292399
(3E,5S,6R,7E)-2,5,6,9-tetramethyldeca-1,3,7,9-tetraene
CID 11106169
(4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene
CID 137319896
methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate
CID 5370140
[(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate
CID 45141058
2-methoxycarbonyl-3-methylbut-3-enoic acid
CID 14024770
ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene
CID 144626557
methyl carbamate;2-methylprop-2-enoic acid
CID 118388900
2,9-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 123828527

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron?
The IUPAC name of carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron (CID 10925775) is carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron.
What is the SMILES notation for carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron?
The canonical SMILES for carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron is 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-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron?
The InChIKey is ZVJHFEYCJDOKAH-WPYDVODASA-N. The full InChI is InChI=1S/C10H14O4.3CO.Fe/c1-7(2)5-6-8(9(11)13-3)10(12)14-4;3*1-2;/h5-6,8H,1H2,2-4H3;;;;/b6-5+;;;;.
What are the key properties of carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron?
carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron has a molecular weight of 338.09 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron is sourced from PubChem (CID 10925775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).