iron(4+);2-methanidylnonyl 2-methylprop-2-enoate

C14H22FeO2 — CID 59117780

IUPACiron(4+);2-methanidylnonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC([CH2-])C[CH-]C[CH-]CC[CH2-].[Fe+4]
InChIInChI=1S/C14H22O2.Fe/c1-5-6-7-8-9-10-13(4)11-16-14(15)12(2)3;/h7,9,13H,1-2,4-6,8,10-11H2,3H3;/q-4;+4
InChIKeyCLQKYUQSTADUHV-UHFFFAOYSA-N
MW278.17 g/mol
LogP3.36
Rot. Bonds9

About iron(4+);2-methanidylnonyl 2-methylprop-2-enoate

iron(4+);2-methanidylnonyl 2-methylprop-2-enoate (PubChem CID 59117780) has the molecular formula C14H22FeO2 and a molecular weight of 278.17 g/mol. Its IUPAC name is iron(4+);2-methanidylnonyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameiron(4+);2-methanidylnonyl 2-methylprop-2-enoate
PubChem CID59117780
Molecular FormulaC14H22FeO2
Molecular Weight278.17 g/mol
Exact Mass278.10
IUPAC Nameiron(4+);2-methanidylnonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC([CH2-])C[CH-]C[CH-]CC[CH2-].[Fe+4]
InChIInChI=1S/C14H22O2.Fe/c1-5-6-7-8-9-10-13(4)11-16-14(15)12(2)3;/h7,9,13H,1-2,4-6,8,10-11H2,3H3;/q-4;+4
InChIKeyCLQKYUQSTADUHV-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze iron(4+);2-methanidylnonyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butane;iron(4+);2-methanidylbutyl 2-methylprop-2-enoate
CID 59117787
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
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
[(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

Frequently Asked Questions

What is the IUPAC name of iron(4+);2-methanidylnonyl 2-methylprop-2-enoate?
The IUPAC name of iron(4+);2-methanidylnonyl 2-methylprop-2-enoate (CID 59117780) is iron(4+);2-methanidylnonyl 2-methylprop-2-enoate.
What is the SMILES notation for iron(4+);2-methanidylnonyl 2-methylprop-2-enoate?
The canonical SMILES for iron(4+);2-methanidylnonyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC([CH2-])C[CH-]C[CH-]CC[CH2-].[Fe+4].
What is the InChIKey of iron(4+);2-methanidylnonyl 2-methylprop-2-enoate?
The InChIKey is CLQKYUQSTADUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.Fe/c1-5-6-7-8-9-10-13(4)11-16-14(15)12(2)3;/h7,9,13H,1-2,4-6,8,10-11H2,3H3;/q-4;+4.
What are the key properties of iron(4+);2-methanidylnonyl 2-methylprop-2-enoate?
iron(4+);2-methanidylnonyl 2-methylprop-2-enoate has a molecular weight of 278.17 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron(4+);2-methanidylnonyl 2-methylprop-2-enoate is sourced from PubChem (CID 59117780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).