butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate

C13H22FeO2 — CID 59117787

IUPACbutane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC([CH2-])C[CH2-].[CH2-]CC[CH2-].[Fe+4]
InChIInChI=1S/C9H14O2.C4H8.Fe/c1-5-8(4)6-11-9(10)7(2)3;1-3-4-2;/h8H,1-2,4-6H2,3H3;1-4H2;/q2*-2;+4
InChIKeyZJFPKCGTJUZWGN-UHFFFAOYSA-N
MW266.16 g/mol
LogP3.21
Rot. Bonds5

About butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate

butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate (PubChem CID 59117787) has the molecular formula C13H22FeO2 and a molecular weight of 266.16 g/mol. Its IUPAC name is butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate
PubChem CID59117787
Molecular FormulaC13H22FeO2
Molecular Weight266.16 g/mol
Exact Mass266.10
IUPAC Namebutane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC([CH2-])C[CH2-].[CH2-]CC[CH2-].[Fe+4]
InChIInChI=1S/C9H14O2.C4H8.Fe/c1-5-8(4)6-11-9(10)7(2)3;1-3-4-2;/h8H,1-2,4-6H2,3H3;1-4H2;/q2*-2;+4
InChIKeyZJFPKCGTJUZWGN-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

iron(4+);2-methanidylnonyl 2-methylprop-2-enoate
CID 59117780
ethane;2-methanidylpropyl 2-methylprop-2-enoate;tungsten(2+)
CID 20605307
potassium propyl 2-methylprop-2-enoate
CID 140760995
magnesium bis(ethyl 2-methylprop-2-enoate)
CID 174920026
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035
methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+)
CID 175530971
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
[2-(diethylamino)-2-hydroxyethyl] 2-methylprop-2-enoate
CID 57254396
[2-amino-2-(tert-butylamino)ethyl] 2-methylprop-2-enoate
CID 141211213

Frequently Asked Questions

What is the IUPAC name of butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate?
The IUPAC name of butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate (CID 59117787) is butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate.
What is the SMILES notation for butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate?
The canonical SMILES for butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC([CH2-])C[CH2-].[CH2-]CC[CH2-].[Fe+4].
What is the InChIKey of butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate?
The InChIKey is ZJFPKCGTJUZWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.C4H8.Fe/c1-5-8(4)6-11-9(10)7(2)3;1-3-4-2;/h8H,1-2,4-6H2,3H3;1-4H2;/q2*-2;+4.
What are the key properties of butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate?
butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate has a molecular weight of 266.16 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate is sourced from PubChem (CID 59117787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).