bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+)

C14H22FeO4 — CID 175333497

IUPACbis(3,3-dimethyl-2-methylidenebutanoate);iron(2+)
SMILESC=C(C(=O)[O-])C(C)(C)C.C=C(C(=O)[O-])C(C)(C)C.[Fe+2]
InChIInChI=1S/2C7H12O2.Fe/c2*1-5(6(8)9)7(2,3)4;/h2*1H2,2-4H3,(H,8,9);/q;;+2/p-2
InChIKeyUFYMMEKGFIBDQI-UHFFFAOYSA-L
MW310.17 g/mol
LogP0.67
Rot. Bonds2

About bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+)

bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+) (PubChem CID 175333497) has the molecular formula C14H22FeO4 and a molecular weight of 310.17 g/mol. Its IUPAC name is bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+).

Molecular Properties

Compound Namebis(3,3-dimethyl-2-methylidenebutanoate);iron(2+)
PubChem CID175333497
Molecular FormulaC14H22FeO4
Molecular Weight310.17 g/mol
Exact Mass310.09
IUPAC Namebis(3,3-dimethyl-2-methylidenebutanoate);iron(2+)
SMILESC=C(C(=O)[O-])C(C)(C)C.C=C(C(=O)[O-])C(C)(C)C.[Fe+2]
InChIInChI=1S/2C7H12O2.Fe/c2*1-5(6(8)9)7(2,3)4;/h2*1H2,2-4H3,(H,8,9);/q;;+2/p-2
InChIKeyUFYMMEKGFIBDQI-UHFFFAOYSA-L
XLogP0.67
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium 2,2-dimethylpropanoate
CID 23662159
2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate
CID 23174463
iodanium 2,2-dimethylpropanoate
CID 172810367
2-methylprop-2-enoate
CID 19005746
2,2-dimethylpropanoate;palladium
CID 146681285
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
hexakis(2-methylprop-2-enoate);molybdenum
CID 173015670
gadolinium(3+);tris(2-methylprop-2-enoate)
CID 162156326
bis(2-methylprop-2-enoate);samarium
CID 175299700
bis(2-chloroprop-2-enoate);iron(2+)
CID 19736162
tris(2,2-dimethylpropanoate);methyltin(3+)
CID 160806145
dipotassium;2,2-dimethylpropanedioate
CID 87067111

Frequently Asked Questions

What is the IUPAC name of bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+)?
The IUPAC name of bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+) (CID 175333497) is bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+).
What is the SMILES notation for bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+)?
The canonical SMILES for bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+) is C=C(C(=O)[O-])C(C)(C)C.C=C(C(=O)[O-])C(C)(C)C.[Fe+2].
What is the InChIKey of bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+)?
The InChIKey is UFYMMEKGFIBDQI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H12O2.Fe/c2*1-5(6(8)9)7(2,3)4;/h2*1H2,2-4H3,(H,8,9);/q;;+2/p-2.
What are the key properties of bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+)?
bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+) has a molecular weight of 310.17 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+) is sourced from PubChem (CID 175333497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).